Water

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Reaction thermochemistry data

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
B - John E. Bartmess
M - Michael M. Meot-Ner (Mautner) and Sharon G. Lias
RCD - Robert C. Dunbar
MS - José A. Martinho Simões

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Reactions 1 to 50

Chlorine anion + Water = (Chlorine anion • Water)

By formula: Cl- + H2O = (Cl- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°15. ± 5.kcal/molAVGN/AAverage of 11 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°19. ± 3.cal/mol*KAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°9. ± 4.kcal/molAVGN/AAverage of 9 values; Individual data points

(Hydronium cation • 2Water) + Water = (Hydronium cation • 3Water)

By formula: (H3O+ • 2H2O) + H2O = (H3O+ • 3H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.3 ± 0.9kcal/molAVGN/AAverage of 9 out of 16 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°28. ± 2.cal/mol*KAVGN/AAverage of 6 out of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°9.4kcal/molFABierbaum, Golde, et al., 1976gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.1300.HPMSArifov, Pozharov, et al., 1971gas phase; M
9.2296.SAMSPuckett and Teague, 1971gas phase; M
8.4300.PHPMSGood, Durden, et al., 1970gas phase; M
8.3307.PHPMSGood, Durden, et al., 1970, 2gas phase; M

CH2OH+ + Water = (CH2OH+ • Water)

By formula: CH3O+ + H2O = (CH3O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°28.5kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; switching reaction(H3O+)H2O; Davidson, Sunner J., et al., 1979, Lias, Liebman, et al., 1984; M
ΔrH°27.9kcal/molICRLarson and McMahon, 1982gas phase; switching reaction((CH3)2O)2H+)(CH3)2O, Entropy change calculated or estimated; Grimsrud and Kebarle, 1973, Yamdagni and Kebarle, 1976, Wolf, Staley, et al., 1977; M
ΔrH°28.5kcal/molICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°28.6kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°28.7kcal/molFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°26.9cal/mol*KN/ABerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.9cal/mol*KN/ABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.8cal/mol*KFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrG°20.4kcal/molICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrG°20.5kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

Hydronium cation + Water = (Hydronium cation • Water)

By formula: H3O+ + H2O = (H3O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°32. ± 2.kcal/molAVGN/AAverage of 7 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°28. ± 7.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.1300.HPMSArifov, Pozharov, et al., 1971gas phase; M

(Hydronium cation • Water) + Water = (Hydronium cation • 2Water)

By formula: (H3O+ • H2O) + H2O = (H3O+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°20. ± 1.kcal/molAVGN/AAverage of 7 out of 14 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°22. ± 4.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.6300.HPMSArifov, Pozharov, et al., 1971gas phase; M

(Hydronium cation • 3Water) + Water = (Hydronium cation • 4Water)

By formula: (H3O+ • 3H2O) + H2O = (H3O+ • 4H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°13. ± 4.kcal/molAVGN/AAverage of 6 out of 9 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°24. ± 5.cal/mol*KAVGN/AAverage of 5 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°5.5kcal/molFABierbaum, Golde, et al., 1976gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.8293.ES/HPMSKlassen, Blades, et al., 1995gas phase; M
5.4296.SAMSPuckett and Teague, 1971gas phase; M
5.0300.PHPMSGood, Durden, et al., 1970gas phase; M
5.0307.PHPMSGood, Durden, et al., 1970, 2gas phase; M
7.0300.HPMSArifov, Pozharov, et al., 1971gas phase; M

NO3 anion + Water = (NO3 anion • Water)

By formula: NO3- + H2O = (NO3- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°14.60 ± 0.20kcal/molN/ALee, Keesee, et al., 1980gas phase; B,M
ΔrH°14.1 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°12.40kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°14.8kcal/molATMArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
ΔrH°19.2kcal/molFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M
Quantity Value Units Method Reference Comment
ΔrS°25.0cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°25.cal/mol*KN/AArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
ΔrS°21.3cal/mol*KFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO3-)H2O; Lee, Keesee, et al., 1980; M
ΔrS°19.1cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.20 ± 0.30kcal/molTDAsLee, Keesee, et al., 1980gas phase; B
ΔrG°7.10 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°7.30 ± 0.10kcal/molTDAsBanic and Iribarne, 1985gas phase; B
ΔrG°6.70kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.8250.ATMArnold and Qiu, 1984gas phase; Entropy change calculated or estimated; M
6.8296.FAFehsenfeld and Ferguson, 1974gas phase; M
7.0300.SAMSPayzant, Cunningham, et al., 1972gas phase; M

Nitrogen oxide anion + Water = (Nitrogen oxide anion • Water)

By formula: NO2- + H2O = (NO2- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°16. ± 4.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°20.3cal/mol*KPHPMSSieck, 1985gas phase; M
ΔrS°20.0cal/mol*KFABohringer, Fahey, et al., 1984gas phase; switching reaction(NO2-)H2O; Lee, Keesee, et al., 1980; M
ΔrS°23.8cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°21.cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.50 ± 0.20kcal/molTDAsSieck, 1985gas phase; B
ΔrG°8.50 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°8.1 ± 5.8kcal/molEndoPaulson and Dale, 1982gas phase; B
ΔrG°8.10 ± 0.20kcal/molTDAsLee, Keesee, et al., 1980gas phase; B
ΔrG°8.00kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
8.0296.FAFehsenfeld and Ferguson, 1974gas phase; M
8.4300.SAMSPayzant, Cunningham, et al., 1972gas phase; M

(Sodium ion (1+) • 3Water) + Water = (Sodium ion (1+) • 4Water)

By formula: (Na+ • 3H2O) + H2O = (Na+ • 4H2O)

Quantity Value Units Method Reference Comment
ΔrH°13.1 ± 0.9kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°24. ± 3.cal/mol*KAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°6.1kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
13.1 (+1.4,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.6293.ES/HPMSKlassen, Blades, et al., 1995gas phase; M
6.4300.HPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

(Chlorine anion • 2Water) + Water = (Chlorine anion • 3Water)

By formula: (Cl- • 2H2O) + H2O = (Cl- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12. ± 2.kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°22.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°22.4cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°23.2cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.0 ± 0.5kcal/molAVGN/AAverage of 6 values; Individual data points

Iodide + Water = (Iodide • Water)

By formula: I- + H2O = (I- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°10.4 ± 0.7kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°15.3cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°19.3cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°16.3cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.5 ± 0.3kcal/molAVGN/AAverage of 6 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.3300.HPMSBanic and Iribarne, 1985gas phase; electric fields; M

(Iodide • Water) + Water = (Iodide • 2Water)

By formula: (I- • H2O) + H2O = (I- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°9.90 ± 0.20kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
ΔrH°9.50kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°9.50 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°9.8 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°9.8 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°17.6cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°20.3cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°19.0cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°4.0 ± 0.5kcal/molAVGN/AAverage of 6 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.1300.HPMSBanic and Iribarne, 1985gas phase; electric fields; M

(Chlorine anion • Water) + Water = (Chlorine anion • 2Water)

By formula: (Cl- • H2O) + H2O = (Cl- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°13. ± 1.kcal/molAVGN/AAverage of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°21.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°20.5cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°20.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°6.50kcal/molTDAsKeesee and Castleman, 1980gas phase; B
ΔrG°6.5 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°6.50kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°6.7kcal/molFAFehsenfeld and Ferguson, 1974gas phase; M

(CH2OH+ • Water) + Water = (CH2OH+ • 2Water)

By formula: (CH3O+ • H2O) + H2O = (CH3O+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°21.5kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrH°19.9kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°19.8kcal/molFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°27.0cal/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrS°26.2cal/mol*KN/ABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.3cal/mol*KFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrG°12.1kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)2H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

(CH2OH+ • 2Water) + Water = (CH2OH+ • 3Water)

By formula: (CH3O+ • 2H2O) + H2O = (CH3O+ • 3H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.6kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrH°16.9kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)3H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrH°17.0kcal/molFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°25.5cal/mol*KPHPMSMeot-Ner (Mautner), 1984gas phase; M
ΔrS°26.0cal/mol*KN/ABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)3H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
ΔrS°26.0cal/mol*KFAFehsenfeld, Dotan, et al., 1978gas phase; From thermochemical cycle,switching reaction(H3O+)H2O; Lias, Liebman, et al., 1984, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrG°9.1kcal/molFABohme, Mackay, et al., 1979gas phase; From thermochemical cycle,switching reaction(H3O+)3H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

(Hydronium cation • 4Water) + Water = (Hydronium cation • 5Water)

By formula: (H3O+ • 4H2O) + H2O = (H3O+ • 5H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12. ± 2.kcal/molAVGN/AAverage of 5 out of 8 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°24. ± 4.cal/mol*KAVGN/AAverage of 4 out of 6 values; Individual data points

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.5293.ES/HPMSKlassen, Blades, et al., 1995gas phase; M

(Sodium ion (1+) • Water) + Water = (Sodium ion (1+) • 2Water)

By formula: (Na+ • H2O) + H2O = (Na+ • 2H2O)

Quantity Value Units Method Reference Comment
ΔrH°19. ± 2.kcal/molAVGN/AAverage of 8 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°22.2cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
19.6 (+1.4,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
10.0300.HPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

(Sodium ion (1+) • 2Water) + Water = (Sodium ion (1+) • 3Water)

By formula: (Na+ • 2H2O) + H2O = (Na+ • 3H2O)

Quantity Value Units Method Reference Comment
ΔrH°14.9kcal/molHPMSTang, Lian, et al., 1976gas phase; M
ΔrH°15.8kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
ΔrH°16.7 ± 1.4kcal/molCIDTRodgers and Armentrout, 2000RCD
ΔrH°16.1kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrH°16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°20.8cal/mol*KHPMSTang, Lian, et al., 1976gas phase; M
ΔrS°21.9cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°22.0cal/mol*KES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°9.5kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
16.8 (+1.4,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.4300.HPMSBlades, Jayaweera, et al., 1990gas phase; electrospray, Entropy change calculated or estimated; M

(Chlorine anion • 3Water) + Water = (Chlorine anion • 4Water)

By formula: (Cl- • 3H2O) + H2O = (Cl- • 4H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°10.6 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrH°9.70kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°10.6 ± 0.3kcal/molPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrH°10.90 ± 0.70kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
ΔrH°11.1 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°24.8cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°25.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.8 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; B
ΔrG°3.50kcal/molTDAsKeesee and Castleman, 1980gas phase; B
ΔrG°3.40kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°4.0 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

(Nitrogen oxide anion • Water) + Water = (Nitrogen oxide anion • 2Water)

By formula: (NO2- • H2O) + H2O = (NO2- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°13.0 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°12.9 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°12.9 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrH°13.6kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°26.4cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°23.7cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.00 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°5.8 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°5.80kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°6.1 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.9296.FAFehsenfeld and Ferguson, 1974gas phase; M
5.8300.SAMSPayzant, Cunningham, et al., 1972gas phase; M

(NH4+ • Water) + Water = (NH4+ • 2Water)

By formula: (H4N+ • H2O) + H2O = (H4N+ • 2H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.4kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; ΔrH?, Entropy change is questionable, appear out of line; M
ΔrH°13.7kcal/molPHPMSMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M
ΔrH°14.7kcal/molPHPMSPayzant, Cunningham, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°28.6cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; ΔrH?, Entropy change is questionable, appear out of line; M
ΔrS°22.0cal/mol*KN/AMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M
ΔrS°21.9cal/mol*KPHPMSPayzant, Cunningham, et al., 1973gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.8kcal/molHPMSBanic and Iribarne, 1985gas phase; electric fields; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.6414.PHPMSMeot-Ner (Mautner), 1984gas phase; Entropy change calculated or estimated; ΔrH of 12.4 kcal/mol from plot is too small; M

C16H34OP2Ru (solution) + Diphenylamine (solution) = C28H43NP2Ru (solution) + Water (solution)

By formula: C16H34OP2Ru (solution) + C12H11N (solution) = C28H43NP2Ru (solution) + H2O (solution)

Quantity Value Units Method Reference Comment
ΔrH°1.2 ± 0.1kcal/molEqSBryndza, Fong, et al., 1987solvent: Tetrahydrofuran; In a series of reactions involving similar ruthenium complexes, the reaction enthalpy was identified with the reaction Gibbs energy, since the entropy values are expected to be small Bryndza, Fong, et al., 1987. For this reaction, however a van't Hoff plot could be used. Temperature range: 293-328 K; MS
ΔrH°4.71kcal/molEqSBryndza, Fong, et al., 1987solvent: Benzene; The reaction enthalpy was identified with the reaction Gibbs energy, since the the entropy is expected to be small Bryndza, Fong, et al., 1987; MS

MeCO2 anion + Water = (MeCO2 anion • Water)

By formula: C2H3O2- + H2O = (C2H3O2- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°16.40 ± 0.80kcal/molTDAsWincel, 2008gas phase; B
ΔrH°15.9 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
ΔrH°16.0 ± 1.0kcal/molN/AMeot-Ner and Sieck, 1986gas phase; B,M
ΔrH°16.4 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°15.8kcal/molPHPMSMeot-ner, 1988gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°20.3cal/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°22.5cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; ion given as C2H3COO- in paper by error; M
Quantity Value Units Method Reference Comment
ΔrG°9.0 ± 1.4kcal/molN/AWincel, 2008gas phase; B
ΔrG°9.52kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
ΔrG°9.3 ± 1.6kcal/molTDAsMeot-Ner and Sieck, 1986gas phase; B
ΔrG°9.40 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M

(Iodide • 2Water) + Water = (Iodide • 3Water)

By formula: (I- • 2H2O) + H2O = (I- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°9.30 ± 0.30kcal/molTDAsKeesee and Castleman, 1980gas phase; B,M
ΔrH°8.5 ± 2.3kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°9.20 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°9.4 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°9.4 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°20.4cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°21.0cal/mol*KHPMSKeesee and Castleman, 1980gas phase; M
ΔrS°21.3cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.00kcal/molTDAsKeesee and Castleman, 1980gas phase; B
ΔrG°3.10 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°3.3 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

C2H5NaO (cr) + 0.5(Sulfuric Acid • 1100Water) (solution) = Ethanol (solution) + 0.5sodium sulphate (solution)

By formula: C2H5NaO (cr) + 0.5(H2O4S • 1100H2O) (solution) = C2H6O (solution) + 0.5Na2O4S (solution)

Quantity Value Units Method Reference Comment
ΔrH°-28.30 ± 0.91kcal/molRSCBlanchard, Joly, et al., 1974solvent: Sulphuric acid aqueous solution; The reaction enthalpy relies on -2.53 kcal/mol for the enthalpy of solution of EtOH(l) and on 9.97±0.04 for the enthalpy of solution of Na2SO4(cr) Blanchard, Joly, et al., 1974. A value of -117.3 ± 1.4 kcal/mol was derived in Blanchard, Joly, et al., 1974 for the enthalpy of formation. However, this value is affected by a calculation error. Also, the authors have not accounted for the acid dilution (this correction could not be made in the present database, due to lack of information). These problems were also noted in the data compilations Tel'noi and Rabinovich, 1980 and Wagman, Evans W.H., et al., 1982, where the values quoted for the enthalpy of formation, which rely on the experimental data reported in Blanchard, Joly, et al., 1974, are -98.0 ± 1.0 kcal/mol and -98.90 kcal/mol, respectively. See also comments in Liebman, Martinho Simões, et al., 1995; MS

Potassium ion (1+) + Water = (Potassium ion (1+) • Water)

By formula: K+ + H2O = (K+ • H2O)

Quantity Value Units Method Reference Comment
ΔrH°16.9kcal/molHPMSDavidson and Kebarle, 1976gas phase; M
ΔrH°16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrH°19.4 ± 2.5kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
ΔrH°17.9kcal/molHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°19.9cal/mol*KHPMSDavidson and Kebarle, 1976gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrS°21.3cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
ΔrS°21.6cal/mol*KHPMSSearles and Kebarle, 1969gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.0300.HPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
0.4840.MSChupka, 1959gas phase; Knudsen cell, 840+-50K; M

(Bromine anion • Water) + Water = (Bromine anion • 2Water)

By formula: (Br- • H2O) + H2O = (Br- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.60 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°12.20kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°12.3 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°12.3 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°18.0cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°22.9cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.2 ± 1.0kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°5.4 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°5.40kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°5.7 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

CN- + Water = (CN- • Water)

By formula: CN- + H2O = (CN- • H2O)

Quantity Value Units Method Reference Comment
ΔrH°12.70 ± 0.80kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B,M
ΔrH°14.6 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B,B,M,M
ΔrH°13.80kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°14.6kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
Quantity Value Units Method Reference Comment
ΔrS°19.6cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
ΔrS°18.cal/mol*KPHPMSLarson, Szulejko, et al., 1988gas phase; M
ΔrS°19.6cal/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°19.6cal/mol*KPHPMSMeot-ner, 1988, 2gas phase; M
ΔrS°19.8cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.30 ± 0.20kcal/molTDAsLarson, Szulejko, et al., 1988gas phase; B
ΔrG°8.7 ± 1.0kcal/molTDAsMeot-ner, 1988gas phase; B
ΔrG°8.7 ± 1.0kcal/molTDAsMeot-ner, 1988, 2gas phase; B
ΔrG°7.90kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

(Bromine anion • 2Water) + Water = (Bromine anion • 3Water)

By formula: (Br- • 2H2O) + H2O = (Br- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.40 ± 0.30kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°6.90kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°11.5 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°11.5 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.5cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°24.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°4.7 ± 1.1kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°4.1 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°4.10kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°4.4 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

(Nitrogen oxide anion • 2Water) + Water = (Nitrogen oxide anion • 3Water)

By formula: (NO2- • 2H2O) + H2O = (NO2- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.5 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°10.4 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B,M
ΔrH°10.4 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrH°11.7kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°25.8cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
ΔrS°21.2cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°4.50 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°4.0 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°4.10kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°4.5 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

Bromine anion + Water = (Bromine anion • Water)

By formula: Br- + H2O = (Br- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.70kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°11.70 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°12.60kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
ΔrH°12.7kcal/molHPMSCaldwell, Masucci, et al., 1989gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°14.7cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°18.4cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
ΔrS°19.8cal/mol*KMSBurdett and Hayhurst, 1982gas phase; FLAME SOURCE, 1600 K; M
Quantity Value Units Method Reference Comment
ΔrG°7.30 ± 0.80kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°7.0 ± 2.8kcal/molTDAsBurdett and Hayhurst, 1982gas phase; B
ΔrG°7.0 ± 2.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B

CH2N+ + Water = (CH2N+ • Water)

By formula: CH2N+ + H2O = (CH2N+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°27.4kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
ΔrH°29.6kcal/molICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M
Quantity Value Units Method Reference Comment
ΔrS°24.2cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1989gas phase; n; M
ΔrS°28.8cal/mol*KN/ABerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
21.0300.ICRBerman and Beauchamp, 1980gas phase; From thermochemical cycle,switching reaction(H3O+)H2O, Entropy change calculated or estimated; Lias, Liebman, et al., 1984, Fehsenfeld, Dotan, et al., 1978, Meot-Ner (Mautner), 1992; M

Hydroxyl anion + Water = (Hydroxyl anion • Water)

By formula: HO- + H2O = (HO- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°27.0 ± 0.9kcal/molAVGN/AAverage of 3 out of 7 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrS°28.1cal/mol*KPHPMSPaul and Kebarle, 1990gas phase; M
ΔrS°21.8cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
ΔrS°20.8cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
ΔrS°19.1cal/mol*KPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M

HO- + Water = (HO- • Water)

By formula: HO- + H2O = (HO- • H2O)

Quantity Value Units Method Reference Comment
ΔrH°28. ± 7.kcal/molAVGN/AAverage of 6 values; Individual data points
Quantity Value Units Method Reference Comment
ΔrG°19.2 ± 1.0kcal/molTDAsPaul and Kebarle, 1990gas phase; B
ΔrG°20.1 ± 1.6kcal/molTDEqMeot-Ner and Sieck, 1986gas phase; B
ΔrG°20.0 ± 1.4kcal/molTDAsMeot-Ner (Mautner) and Speller, 1986gas phase; B
ΔrG°18.60kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B

(Fluorine anion • Water) + Water = (Fluorine anion • 2Water)

By formula: (F- • H2O) + H2O = (F- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°19.20 ± 0.50kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Stated electron affinity is the Vertical Detachment Energy; B,M
ΔrH°16.6 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°16.6 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°18.7cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°12.5 ± 1.6kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; Stated electron affinity is the Vertical Detachment Energy; B
ΔrG°11.0 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°11.00kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B

(MeCO2 anion • 2Water) + Water = (MeCO2 anion • 3Water)

By formula: (C2H3O2- • 2H2O) + H2O = (C2H3O2- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.8 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
ΔrH°12.2 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°11.8kcal/molPHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°20.cal/mol*KN/AMeot-ner, 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°5.84kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
ΔrG°5.20 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°5.9kcal/molPHPMSMeot-ner, 1988gas phase; Entropy change calculated or estimated; M

(Bromine anion • 3Water) + Water = (Bromine anion • 4Water)

By formula: (Br- • 3H2O) + H2O = (Br- • 4H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°11.00 ± 0.20kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°6.2 ± 2.3kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°10.9 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°26.2cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°26.8cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°3.10 ± 0.70kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°2.90kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B
ΔrG°3.3 ± 2.0kcal/molTDAsKebarle, Arshadi, et al., 1968gas phase; B,M

O3P- + Water = (O3P- • Water)

By formula: O3P- + H2O = (O3P- • H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.90 ± 0.30kcal/molTDAsKeesee and Castleman Jr., 1989gas phase; Not (HO)2PO2-. See also Blades, Ho, et al., 1996 : (HO)2PO2- -> PO3- + HOH, Eact ca. 55 kcal/mol.; B,M,M
ΔrH°12.6kcal/molES/HPMSBlades, Ho, et al., 1996, 2gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°20.8cal/mol*KES/HPMSBlades, Ho, et al., 1996, 2gas phase; M
ΔrS°22.2cal/mol*KHPMSKeesee and Castleman Jr., 1989gas phase; M
ΔrS°20.8cal/mol*KHPMSKeesee and Castleman Jr., 1989gas phase; deuterated; M
Quantity Value Units Method Reference Comment
ΔrG°6.3 ± 1.2kcal/molTDAsKeesee and Castleman Jr., 1989gas phase; Not (HO)2PO2-. See also Blades, Ho, et al., 1996 : (HO)2PO2- -> PO3- + HOH, Eact ca. 55 kcal/mol.; B
ΔrG°6.4kcal/molES/HPMSBlades, Ho, et al., 1996, 2gas phase; M

Sodium ion (1+) + Water = (Sodium ion (1+) • Water)

By formula: Na+ + H2O = (Na+ • H2O)

Quantity Value Units Method Reference Comment
ΔrH°24.0kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
ΔrH°21.0 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°19.6 ± 1.4kcal/molCIDCAmicangelo and Armentrout, 2001Anchor NH3=24.41; RCD
ΔrH°22.7 ± 1.9kcal/molCIDTRodgers and Armentrout, 2000RCD
ΔrH°26.5kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, 1600 K; M
Quantity Value Units Method Reference Comment
ΔrS°21.5cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°22.cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, 1600 K; M

Enthalpy of reaction

ΔrH° (kcal/mol) T (K) Method Reference Comment
22.6 (+1.8,-0.) CIDDalleska, Tjelta, et al., 1994gas phase; guided ion beam CID, Na+ (3s0); M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
15.7298.IMREMcMahon and Ohanessian, 2000Anchor alanine=39.89; RCD

(Potassium ion (1+) • 2Water) + Water = (Potassium ion (1+) • 3Water)

By formula: (K+ • 2H2O) + H2O = (K+ • 3H2O)

Quantity Value Units Method Reference Comment
ΔrH°13.0kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrH°14. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrH°13.2kcal/molHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°22.5cal/mol*KES/HPMSBlades, Klassen, et al., 1996gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrS°23.0cal/mol*KHPMSSearles and Kebarle, 1969gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°6.3kcal/molES/HPMSBlades, Klassen, et al., 1996gas phase; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
6.6300.HPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M

(MeCO2 anion • Water) + Water = (MeCO2 anion • 2Water)

By formula: (C2H3O2- • H2O) + H2O = (C2H3O2- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.9 ± 1.0kcal/molN/AMeot-ner, Elmore, et al., 1999gas phase; B
ΔrH°13.8 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°12.8kcal/molPHPMSMeot-ner, 1988gas phase; M
ΔrH°12.9kcal/molPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°19.1cal/mol*KPHPMSMeot-ner, 1988gas phase; M
ΔrS°20.5cal/mol*KPHPMSMeot-Ner and Sieck, 1986gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°7.00kcal/molTDAsMeot-ner, Elmore, et al., 1999gas phase; B
ΔrG°6.80 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M

(Chlorine anion • 6Water) + Water = (Chlorine anion • 7Water)

By formula: (Cl- • 6H2O) + H2O = (Cl- • 7H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°8.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B
ΔrH°6.90kcal/molN/AMarkovich, Pollack, et al., 1994gas phase; For photodissociation plus electron loss. Affinity is difference from lower solvated ion.; B
ΔrH°8.1kcal/molPHPMSHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrS°20.cal/mol*KN/AHiraoka, Mizuse, et al., 1988gas phase; Entropy change calculated or estimated; M
Quantity Value Units Method Reference Comment
ΔrG°2.1 ± 1.0kcal/molTDAsHiraoka and Mizuse, 1987gas phase; Estimated entropy; single temperature measurement; B

Rubidium ion (1+) + Water = (Rubidium ion (1+) • Water)

By formula: Rb+ + H2O = (Rb+ • H2O)

Quantity Value Units Method Reference Comment
ΔrH°15.9kcal/molHPMSDzidic and Kebarle, 1970gas phase; M
ΔrH°16. ± 3.kcal/molHPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrH°16.0kcal/molMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M
Quantity Value Units Method Reference Comment
ΔrS°21.2cal/mol*KHPMSDzidic and Kebarle, 1970gas phase; M
ΔrS°23.cal/mol*KN/ABlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M
ΔrS°20.1cal/mol*KMSBurdett and Hayhurst, 1982gas phase; flame source, about 1600 K; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
9.4300.HPMSBlades, Jayaweera, et al., 1990gas phase; electospray, Entropy change calculated or estimated; M

(NO3 anion • Water) + Water = (NO3 anion • 2Water)

By formula: (NO3- • H2O) + H2O = (NO3- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°12.2 ± 1.5kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B
ΔrH°14.3kcal/molHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrS°30.3cal/mol*KHPMSLee, Keesee, et al., 1980gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°5.20 ± 0.30kcal/molTDAsBlades, Klassen, et al., 1995gas phase; T: 293 K. ΔSaff approx. 24 cal/mol-K; B,M
ΔrG°5.20 ± 0.10kcal/molTDAsBanic and Iribarne, 1985gas phase; B

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
5.2301.HPMSBanic and Iribarne, 1985gas phase; electric fields; M
5.0296.FAFehsenfeld and Ferguson, 1974gas phase; M

C4H6N+ + Water = (C4H6N+ • Water)

By formula: C4H6N+ + H2O = (C4H6N+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°14.0kcal/molPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrH°13.8kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrH°16.kcal/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
ΔrS°23.3cal/mol*KPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrS°22.0cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrS°32.cal/mol*KN/AMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.9344.PHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

C2H2F3O2+ + Water = (C2H2F3O2+ • Water)

By formula: C2H2F3O2+ + H2O = (C2H2F3O2+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°28.3kcal/molICRLarson and McMahon, 1982gas phase; From thermochemical cycle(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrS°23.3cal/mol*KN/ALarson and McMahon, 1982gas phase; From thermochemical cycle(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
21.4309.ICRLarson and McMahon, 1982gas phase; From thermochemical cycle(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

C4H5O+ + Water = (C4H5O+ • Water)

By formula: C4H5O+ + H2O = (C4H5O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°10.4kcal/molPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrH°10.2kcal/molPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrH°16.kcal/molPHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M
Quantity Value Units Method Reference Comment
ΔrS°20.cal/mol*KPHPMSNicol, Sunner, et al., 1988gas phase; M
ΔrS°19.7cal/mol*KPHPMSHiraoka, Takimoto, et al., 1987gas phase; M
ΔrS°32.cal/mol*KN/AMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
4.2382.PHPMSMeot-Ner (Mautner), Ross, et al., 1985gas phase; Entropy change calculated or estimated, ΔrH<; M

(Fluorine anion • 2Water) + Water = (Fluorine anion • 3Water)

By formula: (F- • 2H2O) + H2O = (F- • 3H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°15.30 ± 0.40kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B,M
ΔrH°13.7 ± 1.0kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrH°13.7 ± 1.0kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B,M
Quantity Value Units Method Reference Comment
ΔrS°22.9cal/mol*KPHPMSHiraoka, Mizuse, et al., 1988gas phase; M
ΔrS°20.4cal/mol*KHPMSArshadi, Yamdagni, et al., 1970gas phase; M
Quantity Value Units Method Reference Comment
ΔrG°8.4 ± 1.3kcal/molTDAsHiraoka, Mizuse, et al., 1988gas phase; B
ΔrG°7.6 ± 1.4kcal/molTDAsPayzant, Yamdagni, et al., 1971gas phase; B
ΔrG°7.60kcal/molTDAsArshadi, Yamdagni, et al., 1970gas phase; B

(Hydroxyl anion • Water) + Water = (Hydroxyl anion • 2Water)

By formula: (HO- • H2O) + H2O = (HO- • 2H2O)

Bond type: Hydrogen bond (negative ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°17.6kcal/molPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
ΔrH°18.kcal/molCIDHierl and Paulson, 1984gas phase; M
ΔrH°17.9kcal/molHPMSPayzant, Yamdagni, et al., 1971gas phase; M
ΔrH°16.4kcal/molPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M
ΔrH°23.kcal/molCIDDePaz, Giardini, et al., 1970gas phase; deuterated; M
Quantity Value Units Method Reference Comment
ΔrS°21.4cal/mol*KPHPMSMeot-Ner (Mautner) and Speller, 1986gas phase; deuterated; M
ΔrS°21.2cal/mol*KHPMSPayzant, Yamdagni, et al., 1971gas phase; M
ΔrS°19.3cal/mol*KPHPMSArshadi and Kebarle, 1970gas phase; deuterated; M

C2H4F3O+ + Water = (C2H4F3O+ • Water)

By formula: C2H4F3O+ + H2O = (C2H4F3O+ • H2O)

Bond type: Hydrogen bond (positive ion to hydride)

Quantity Value Units Method Reference Comment
ΔrH°30.5kcal/molICRLarson and McMahon, 1982gas phase; switching reaction(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M
Quantity Value Units Method Reference Comment
ΔrS°23.8cal/mol*KN/ALarson and McMahon, 1982gas phase; switching reaction(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Free energy of reaction

ΔrG° (kcal/mol) T (K) Method Reference Comment
23.4309.ICRLarson and McMahon, 1982gas phase; switching reaction(H3O+)H2O, Entropy change calculated or estimated; Cunningham, Payzant, et al., 1972, Lias, Liebman, et al., 1984, Keesee and Castleman, 1986; M

Gas phase ion energetics data

Go To: Top, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias
L - Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LL - Sharon G. Lias and Joel F. Liebman
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

View reactions leading to H2O+ (ion structure unspecified)

Quantity Value Units Method Reference Comment
IE (evaluated)12.621 ± 0.002eVN/AN/AL
Quantity Value Units Method Reference Comment
Proton affinity (review)165.kcal/molN/AHunter and Lias, 1998HL
Quantity Value Units Method Reference Comment
Gas basicity157.7kcal/molN/AHunter and Lias, 1998HL

Ionization energy determinations

IE (eV) Method Reference Comment
12.65 ± 0.05EISnow and Thomas, 1990LL
12.6188 ± 0.0009PIPage, Larkin, et al., 1988LL
12.6223 ± 0.0003PEReutt, Wang, et al., 1986LBLHLM
12.6 ± 0.1EIGrade, Wienecke, et al., 1983LBLHLM
12.63 ± 0.03EILefaivre and Marmet, 1978LLK
12.612SGurtler, Saile, et al., 1977LLK
12.627PEBotter and Carlier, 1977LLK
12.616PEKronebusch and Berkowitz, 1976LLK
12.624PEDixon, Duxbury, et al., 1976LLK
12.615 ± 0.001PEKarlsson, Mattson, et al., 1975LLK
12.6PEDebies and Rabalais, 1975LLK
12.6PIRabalais, Debies, et al., 1974LLK
12.615 ± 0.001PEBergmark, Karlsson, et al., 1974LLK
12.619PERobin and Kuebler, 1973LLK
12.7EIMorrison and Traeger, 1973LLK
12.619 ± 0.006SKatayama, Huffman, et al., 1973LLK
12.62PEPotts and Price, 1972LLK
12.624PEAsbrink and Rabalais, 1971LLK
12.65CICermak, 1968RDSH
12.62 ± 0.01PEBrundle and Turner, 1968RDSH
12.59 ± 0.01PIDibeler, Walker, et al., 1966RDSH
12.614 ± 0.005PIBrehm, 1966RDSH
12.597 ± 0.010PINicholson, 1965RDSH
12.60 ± 0.01EIFrost and McDowell, 1958RDSH
12.62 ± 0.02SPrice, 1936RDSH
12.62PEKimura, Katsumata, et al., 1981Vertical value; LLK
11.8PECampbell, Liesegang, et al., 1979Vertical value; LLK
12.61PEBenoit and Harrison, 1977Vertical value; LLK
12.61PEWieczorek, Koenig, et al., 1975Vertical value; LLK
12.60 ± 0.02PEBanna and Shirley, 1975Vertical value; LLK
12.62PESchweig and Thiel, 1974Vertical value; LLK

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
H+16.95 ± 0.05OHEILefaivre and Marmet, 1978LLK
H+18.7 ± 0.05OH(X2P)EIAppell and Durup, 1973LLK
H+16.0 ± 0.3OH-EICottin, 1959RDSH
H+19.6 ± 0.25OHEICottin, 1959RDSH
HO+18.08 ± 0.05HEILefaivre and Marmet, 1978LLK
HO+18.115 ± 0.008HPIMcCulloh, 1976LLK
HO+18.2HEIMorrison and Traeger, 1973LLK
HO+18.05HPIDibeler, Walker, et al., 1966RDSH
HO+18.2 ± 0.1HEIFoner and Hudson, 1956RDSH
H2+20.7 ± 0.4OEIEhrhardt and Kresling, 1967RDSH
O+19.0H2EIMorrison and Traeger, 1973LLK
O+26.82HEIMorrison and Traeger, 1973LLK
O+19.0 ± 0.2H2EIEhrhardt and Kresling, 1967RDSH
O+26.5 ± 0.32H?EIEhrhardt and Kresling, 1967RDSH
O+29.15 ± 0.252H?EICottin, 1959RDSH

De-protonation reactions

HO- + Hydrogen cation = Water

By formula: HO- + H+ = H2O

Quantity Value Units Method Reference Comment
ΔrH°390.330 ± 0.010kcal/molD-EASmith, Kim, et al., 1997gas phase; Given: 14741.02(3) cm-1. dHacid(0K) = 389.11±0.014; B
ΔrH°387.70kcal/molN/ACheck, Faust, et al., 2001gas phase; MnBr3-; ; ΔS(EA)=1.7; B
Quantity Value Units Method Reference Comment
ΔrG°383.740 ± 0.060kcal/molH-TSSmith, Kim, et al., 1997gas phase; Given: 14741.02(3) cm-1. dHacid(0K) = 389.11±0.014; B
ΔrG°381.10kcal/molN/ACheck, Faust, et al., 2001gas phase; MnBr3-; ; ΔS(EA)=1.7; B

Vibrational and/or electronic energy levels

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Gas Chromatography, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C2ν     Symmetry Number σ = 2
 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase
a1 1 Sym str 3657  A 3656.65 gas 3654 gas
a1 2 Bend 1595  A 1594.59 gas
b1 3 Anti str 3756  A 3755.79 gas

Source: Shimanouchi, 1972

Notes

A0~1 cm-1 uncertainty

Gas Chromatography

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

Column type Active phase Temperature (C) I Reference Comment
PackedApiezon L130.317.Landault and Guiochon, 1964Teflon-Haloport; Column length: 2.26 m

Normal alkane RI, non-polar column, temperature ramp

View large format table.

Column type Active phase I Reference Comment
CapillaryOV-101319.Zenkevich, 200525. m/0.20 mm/0.10 μm, N2/He, 6. K/min; Tstart: 50. C; Tend: 250. C

Normal alkane RI, non-polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryMethyl Silicone327.Zenkevich, Korolenko, et al., 1995Program: not specified

Normal alkane RI, polar column, custom temperature program

View large format table.

Column type Active phase I Reference Comment
CapillaryPolyethylene Glycol1039.Zenkevich, Korolenko, et al., 1995Program: not specified
CapillaryDB-Wax1066.Peng, Yang, et al., 1991Program: not specified

References

Go To: Top, Reaction thermochemistry data, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Gas Chromatography, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Bierbaum, Golde, et al., 1976
Bierbaum, V.M.; Golde, M.F.; Kaufman, F., Flowing Afterglow Studies of Hydronium Ion Clustering Including Diffusion Effects, J. Chem. Phys., 1976, 65, 7, 2715, https://doi.org/10.1063/1.433415 . [all data]

Arifov, Pozharov, et al., 1971
Arifov, U.A.; Pozharov, S.L.; Chernov, I.G., High Energy Chem., 1971, 5, 1. [all data]

Puckett and Teague, 1971
Puckett, L.J.; Teague, A.W., Production of H3O+.nH2O from NO+ Precursor in NO - H2O Gas Mixtures, J. Chem. Phys., 1971, 54, 6, 2564, https://doi.org/10.1063/1.1675213 . [all data]

Good, Durden, et al., 1970
Good, A.; Durden, D.A.; Kebarle, P., Ion-Molecule Reactions in Pure Nitrogen and Nitrogen Containing Traces of Water at Total Pressures 0.5 - 4 torr. Kinetics of Clustering Reactions Forming H+(H2O)n, J. Chem. Phys., 1970, 52, 1, 212, https://doi.org/10.1063/1.1672667 . [all data]

Good, Durden, et al., 1970, 2
Good, A.; Durden, D.A.; Kebarle, P., Mechanism and Rate Constants of Ion-Molecule Reactions Leading to Formation of H+(H2O)n in Moist Oxygen and Air, J. Chem. Phys., 1970, 52, 1, 222, https://doi.org/10.1063/1.1672668 . [all data]

Meot-Ner (Mautner), 1984
Meot-Ner (Mautner), M., The Ionic Hydrogen Bond and Ion Solvation. 2. Hydration of Onium Ions by 1 - 7 H2O Molecules. Relations Between Monomolecular, Specific and Bulk Hydration, J. Am. Chem. Soc., 1984, 106, 5, 1265, https://doi.org/10.1021/ja00317a016 . [all data]

Davidson, Sunner J., et al., 1979
Davidson, W.R.; Sunner J.; Kebarle, P., Hydrogen Bonding of Water to Onium Ions. Hydration of Substituted Pyridinium Ions and Related Systems, J. Am. Chem. Soc., 1979, 101, 7, 1675, https://doi.org/10.1021/ja00501a005 . [all data]

Lias, Liebman, et al., 1984
Lias, S.G.; Liebman, J.F.; Levin, R.D., Evaluated gas phase basicities and proton affinities of molecules heats of formation of protonated molecules, J. Phys. Chem. Ref. Data, 1984, 13, 695. [all data]

Larson and McMahon, 1982
Larson, J.W.; McMahon, T.B., Formation, Thermochemistry, and Relative Stabilities of Proton - Bound dimers of Oxygen n - Donor Bases from Ion Cyclotron Resonance Solvent - Exchange Equilibria Measurements, J. Am. Chem. Soc., 1982, 104, 23, 6255, https://doi.org/10.1021/ja00387a016 . [all data]

Grimsrud and Kebarle, 1973
Grimsrud, E.P.; Kebarle, P., Gas Phase Ion Equilibria Studies of the Solvation of the Hydrogen Ion by Methanol, Dimethyl Ether and Water. Effect of Hydrogen Bonding, J. Am. Chem. Soc., 1973, 95, 24, 7939, https://doi.org/10.1021/ja00805a002 . [all data]

Yamdagni and Kebarle, 1976
Yamdagni, R.; Kebarle, P., Gas Phase Basicities and Proton Affinities of Compounds Between Water Ammonia and Substituted Benzenes from a Continuous Ladder of Proton Transfer Equilibrium Measurements, J. Am. Chem. Soc., 1976, 98, 6, 1320, https://doi.org/10.1021/ja00422a005 . [all data]

Wolf, Staley, et al., 1977
Wolf, J.F.; Staley, R.H.; Koppel, I.; Taagepera, M.; McIver, R.T.; Beauchamp, J.L.; Taft, R.W., Gas Phase Basicities and Relative Proton Affinities of Compounds Between Water and Ammonia from Pulsed Ion Cyclotron Resonance Thermal Equilibria Measurements, J. Am. Chem. Soc., 1977, 99, 16, 5417, https://doi.org/10.1021/ja00458a032 . [all data]

Berman and Beauchamp, 1980
Berman, D.W.; Beauchamp, J.L., A Novel Bimolecular Reaction Sequence Yielding H(OH2)2+ at Low Pressures. Ion Cyclotron Resonance Studies of the Reaction of Doubly Solvated Protons, J. Phys. Chem., 1980, 84, 18, 2233, https://doi.org/10.1021/j100455a004 . [all data]

Fehsenfeld, Dotan, et al., 1978
Fehsenfeld, F.C.; Dotan, I.; Albritton, D.L.; Howard, C.J.; Ferguson, E.E., Stratospheric Positive Ion Chemistry of Formaldehyde and Methanol, J. Geophys. Res., 1978, 83, C3, 1333, https://doi.org/10.1029/JC083iC03p01333 . [all data]

Meot-Ner (Mautner), 1992
Meot-Ner (Mautner), M., Intermolecular Forces in Organic Clusters, J. Am. Chem. Soc., 1992, 114, 9, 3312, https://doi.org/10.1021/ja00035a024 . [all data]

Bohme, Mackay, et al., 1979
Bohme, D.K.; Mackay, G.I.; Tanner, S.D., An Experimental Study of the Gas - Phase Kinetics of Reactions with Hydrated H3O+ Ions (n=1 - 3) at 298 K, J. Am. Chem. Soc., 1979, 101, 14, 3724, https://doi.org/10.1021/ja00508a003 . [all data]

Klassen, Blades, et al., 1995
Klassen, J.S.; Blades, A.T.; Kebarle, P., Determinations of Ion-Molecule Equilibria Involving Ions Produced by Electrospray. Hydration of Protonated Amines, Diamines, and Some Small Peptides, J. Phys. Chem., 1995, 99, 42, 15509, https://doi.org/10.1021/j100042a027 . [all data]

Lee, Keesee, et al., 1980
Lee, N.; Keesee, R.G.; Castleman, A.W., Jr., The properties of clusters in the gas phase. IV. Complexes of H2O and HNOx clustering on NOx-, J. Chem. Phys., 1980, 72, 1089. [all data]

Blades, Klassen, et al., 1995
Blades, A.T.; Klassen, J.S.; Kebarle, P., Free Energies of Hydration in the Gas Phase on the Anions of Some Oxo Acids of C, N, S, P, Cl and I, J. Am. Chem. Soc., 1995, 117, 42, 10563, https://doi.org/10.1021/ja00147a019 . [all data]

Payzant, Yamdagni, et al., 1971
Payzant, J.D.; Yamdagni, R.; Kebarle, P., Hydration of CN-, NO2-, NO3-, and HO- in the gas phase, Can. J. Chem., 1971, 49, 3308. [all data]

Arnold and Qiu, 1984
Arnold, F.; Qiu, S., Upper Stratosphere Negative Ion Composition Measurements and Infrared Trace Gas Abundances, Planet. Space Sci., 1984, 32, 2, 169, https://doi.org/10.1016/0032-0633(84)90151-X . [all data]

Bohringer, Fahey, et al., 1984
Bohringer, H.; Fahey, D.W.; Fehsenfeld, F.C.; Ferguson, E.E., Bond energies of the molecules H2O, SO2, H2O2, and HCl to various atmospheric negative ions, J. Chem. Phys., 1984, 81, 2805. [all data]

Banic and Iribarne, 1985
Banic, C.M.; Iribarne, J.V., Equilibrium Constants for Clustering of Neutral Molecules about Gaseous Ions, J. Chem. Phys., 1985, 83, 12, 6432, https://doi.org/10.1063/1.449543 . [all data]

Fehsenfeld and Ferguson, 1974
Fehsenfeld, F.C.; Ferguson, E.E., Laboratory studies of negative ion reactions with atmospheric trace constituents, J. Chem. Phys., 1974, 61, 3181. [all data]

Payzant, Cunningham, et al., 1972
Payzant, J.D.; Cunningham, A.J.; Kebarle, P., Kinetics and Rate Constants of Reactions Leading to Hydration of NO2- and NO3- in Gaseous Oxygen, Argon, and Helium Containing Traces of Water, Can. J. Chem., 1972, 50, 14, 2230, https://doi.org/10.1139/v72-358 . [all data]

Sieck, 1985
Sieck, L.W., Thermochemistry of Solvation of NO2- and C6H5NO2- by Polar Molecules in the Vapor Phase. Comparison with Cl- and Variation with Ligand Structure., J. Phys. Chem., 1985, 89, 25, 5552, https://doi.org/10.1021/j100271a049 . [all data]

Paulson and Dale, 1982
Paulson, J.F.; Dale, J., Reactions of OH-.H2O with NO2, J. Chem. Phys., 1982, 77, 4006. [all data]

Blades, Klassen, et al., 1996
Blades, A.T.; Klassen, J.S.; Kebarle, P., Determination of Ion-Solvent Equilibria in the Gas Phase. Hydration of Diprotonated Diamines and Bis(trimethylammonium) Alkanes, J. Am. Chem. Soc., 1996, 118, 49, 12437, https://doi.org/10.1021/ja962641t . [all data]

Dalleska, Tjelta, et al., 1994
Dalleska, N.F.; Tjelta, B.L.; Armentrout, P.B., Sequential Bond Energies of Water to Na+ (3s0), Mg+ (3s1), and Al+ (3s2), J. Phys. Chem., 1994, 98, 15, 4191, https://doi.org/10.1021/j100066a045 . [all data]

Blades, Jayaweera, et al., 1990
Blades, A.T.; Jayaweera, P.; Ikonomou, M.G.; Kebarle, P., Studies of Alkaline - Earth and Transition - Metal M++ Gas - Phase Ion Chemistry, J. Chem. Phys., 1990, 92, 10, 5900, https://doi.org/10.1063/1.458360 . [all data]

Hiraoka, Mizuse, et al., 1988
Hiraoka, K.; Mizuse, S.; Yamabe, S., Solvation of Halide Ions with H2O and CH3CN in the Gas Phase, J. Phys. Chem., 1988, 92, 13, 3943, https://doi.org/10.1021/j100324a051 . [all data]

Keesee and Castleman, 1980
Keesee, R.G.; Castleman, A.W., Jr., Gas phase studies of hydration complexes of Cl- and I- and comparison to electrostatic calculations in the gas phase, Chem. Phys. Lett., 1980, 74, 139. [all data]

Arshadi, Yamdagni, et al., 1970
Arshadi, M.; Yamdagni, R.; Kebarle, P., Hydration of Halide Negative Ions in the Gas Phase. II. Comparison of Hydration Energies for the Alkali Positive and Halide Negative Ions, J. Phys. Chem., 1970, 74, 7, 1475, https://doi.org/10.1021/j100702a014 . [all data]

Markovich, Pollack, et al., 1994
Markovich, G.; Pollack, S.; Giniger, R.; Cheshnovsky, O., Photoelectron spectroscopy of Cl-, Br-, and I- solvated in water clusters, J. Chem. Phys., 1994, 101, 11, 9344, https://doi.org/10.1063/1.467965 . [all data]

Hiraoka and Mizuse, 1987
Hiraoka, K.; Mizuse, S., Gas-Phase Solvation of Cl- with H2O, CH3OH, C2H4OH, i-C3H7OH, n-C3H7OH, and t-C4H9OH, Chem. Phys., 1987, 118, 3, 457, https://doi.org/10.1016/0301-0104(87)85078-4 . [all data]

Dzidic and Kebarle, 1970
Dzidic, I.; Kebarle, P., Hydration of the Alkali Ions in the Gas Phase. Enthalpies and Entropies of Reactions M+(H2O)n-1 + H2O = M+(H2O)n, J. Phys. Chem., 1970, 74, 7, 1466, https://doi.org/10.1021/j100702a013 . [all data]

Tang, Lian, et al., 1976
Tang, I.N.; Lian, M.S.; Castleman, A.W., Mass Spectrometric Study of Gas - Phase Clustering Reactions: Hydration of the Monovalent Strontium Ion, J. Chem. Phys., 1976, 65, 10, 4022, https://doi.org/10.1063/1.432854 . [all data]

Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B., Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation, Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X . [all data]

Kebarle, Arshadi, et al., 1968
Kebarle, P.; Arshadi, M.; Scarborough, J., Hydration of Negative Ions in the Gas Phase, J. Chem. Phys., 1968, 49, 2, 817, https://doi.org/10.1063/1.1670145 . [all data]

Meot-Ner (Mautner) and Speller, 1986
Meot-Ner (Mautner), M.; Speller, C.V., The Filling of Solvent Shells in Cluster Ions: Thermochemical Criteria nd the Effects of Isomeric Clusters, J. Phys. Chem., 1986, 90, 25, 6616, https://doi.org/10.1021/j100283a006 . [all data]

Payzant, Cunningham, et al., 1973
Payzant, J.D.; Cunningham, A.J.; Kebarle, P., Gas - Phase Solvation of Ammonium Ion by NH3 and H2O and Stabilities of Mixed Clusters NH4+(NH3)n(H2O)w, Can. J. Chem., 1973, 51, 19, 3242, https://doi.org/10.1139/v73-485 . [all data]

Bryndza, Fong, et al., 1987
Bryndza, H.E.; Fong, L.K.; Paciello, R.A.; Tam, W.; Bercaw, J.E., J. Am. Chem. Soc., 1987, 109, 1444. [all data]

Wincel, 2008
Wincel, H., Hydration energies of deprotonated amino acids from gas phase equilibria measurements, J. Am. Soc. Mass Spectrom., 2008, 19, 8, 1091-1097, https://doi.org/10.1016/j.jasms.2008.05.014 . [all data]

Meot-ner, Elmore, et al., 1999
Meot-ner, M.; Elmore, D.E.; Scheiner, S., Ionic Hydrogen Bond Effects on the Acidities, Basicities, Solvation, Solvent Bridging and Self-assembly of Carboxylic Groups, J. Am. Chem. Soc., 1999, 121, 33, 7625, https://doi.org/10.1021/ja982173i . [all data]

Meot-Ner and Sieck, 1986
Meot-Ner, M.; Sieck, L.W., The ionic hydrogen bond and ion solvation. 5. OH...O- bonds. Gas phase solvation and clustering of alkoxide and carboxylate anions, J. Am. Chem. Soc., 1986, 108, 7525. [all data]

Meot-ner, 1988
Meot-ner, M., Ionic Hydrogen Bond and Ion Solvation. 6. Interaction Energies of the Acetate Ion with Organic Molecules. Comparison of CH3COO- with Cl-, CN-, and SH-, J. Am. Chem. Soc., 1988, 110, 12, 3854, https://doi.org/10.1021/ja00220a022 . [all data]

Blanchard, Joly, et al., 1974
Blanchard, J.M.; Joly, R.D.; Lettoffe, J.M.; Perachon, G.; Thourey, J., J. Chim. Phys. Phys.-Chim. Biol., 1974, 71, 472. [all data]

Tel'noi and Rabinovich, 1980
Tel'noi, V.I.; Rabinovich, I.B., Russ. Chem. Rev., 1980, 49, 603. [all data]

Wagman, Evans W.H., et al., 1982
Wagman, D.D.; Evans W.H.; Parker, V.B.; Schumm, R.H.; Halow, I.; Bailey, S.M.; Churney, K.L.; Nuttall, R.L., The NBS Tables of Chemical Thermodynamic Properties; J. Phys. Chem. Ref. Data, 1982, 11, Suppl. 2. [all data]

Liebman, Martinho Simões, et al., 1995
Liebman, J.F.; Martinho Simões, J.A.; Slayden, S.W., In Lithium Chemistry: A Theoretical and Experimental Overview Wiley: New York, Sapse, A.-M.; Schleyer, P. von Ragué, ed(s)., 1995. [all data]

Davidson and Kebarle, 1976
Davidson, W.R.; Kebarle, P., Ionic Solvation by Aprotic Solvents. Gas Phase Solvation of the Alkali Ions by Acetonitrile, J. Am. Chem. Soc., 1976, 98, 20, 6125, https://doi.org/10.1021/ja00436a010 . [all data]

Burdett and Hayhurst, 1982
Burdett, N.A.; Hayhurst, A.N., Hydration of gas phase ions and the measurement of boundary layer cooling during flame sampling into a mass spectrometer., J. Chem. Soc. Faraday Trans. 1, 1982, 78, 2997. [all data]

Searles and Kebarle, 1969
Searles, S.K.; Kebarle, P., Hydration of the Potassium Ion in the Gas Phase: Enthalpies and Entropies of Hydration Reactions K+(H2O)n-1 + H2O = K+(H2O)n for n=1 to n=6, Can. J. Chem., 1969, 47, 14, 2619, https://doi.org/10.1139/v69-432 . [all data]

Chupka, 1959
Chupka, W.A., Dissociation Energies of Some Gaseous Halide Complex Ions and the Hydrated Ion K(H2O)+, J. Chem. Phys., 1959, 40, 2, 458, https://doi.org/10.1063/1.1729974 . [all data]

Larson, Szulejko, et al., 1988
Larson, J.W.; Szulejko, J.E.; McMahon, T.B., Gas Phase Lewis Acid-Base Interactions. An Experimental Determination of Cyanide Binding Energies From Ion Cyclotron Resonance and High-Pressure Mass Spectrometric Equilibrium Measurements., J. Am. Chem. Soc., 1988, 110, 23, 7604, https://doi.org/10.1021/ja00231a004 . [all data]

Meot-ner, 1988, 2
Meot-ner, M., The Ionic Hydrogen Bond and Solvation. 7. Interaction Energies of Carbanions with Solvent Molecules, J. Am. Chem. Soc., 1988, 110, 12, 3858, https://doi.org/10.1021/ja00220a022 . [all data]

Meot-Ner (Mautner) and Speller, 1989
Meot-Ner (Mautner), M.; Speller, C.V., Multicomponent Cluster Ions.3. Comparative Stabilities of Cationic and Anionic Hydrogen Bonded Networks. Mixed Clusters of Water and Hydrogen Cyanide, J. Phys. Chem., 1989, 93, 6580. [all data]

Caldwell, Masucci, et al., 1989
Caldwell, G.W.; Masucci, J.A.; Ikonomou, M.G., Negative Ion Chemical Ionization Mass Spectrometry - Binding of Molecules to Bromide and Iodide Anions, Org. Mass Spectrom., 1989, 24, 1, 8, https://doi.org/10.1002/oms.1210240103 . [all data]

Paul and Kebarle, 1990
Paul, G.J.C.; Kebarle, P., Thermodynamics of the Association Reactions OH- - H2O = HOHOH- and CH3O- - CH3OH = CH3OHOCH3- in the Gas Phase, J. Phys. Chem., 1990, 94, 12, 5184, https://doi.org/10.1021/j100375a076 . [all data]

Arshadi and Kebarle, 1970
Arshadi, M.; Kebarle, P., Hydration of OH- and O2- in the Gas Phase. Comparative Solvation of OH- by Water and the Hydrogen Halides. Effect of Acidity, J. Phys. Chem., 1970, 74, 7, 1483, https://doi.org/10.1021/j100702a015 . [all data]

Keesee and Castleman Jr., 1989
Keesee, R.G.; Castleman Jr., Hydration of Monomeric Metaphosphate Anion in the Gas Phase, J. Am. Chem. Soc., 1989, 111, 25, 9015, https://doi.org/10.1021/ja00207a004 . [all data]

Blades, Ho, et al., 1996
Blades, A.T.; Ho, Y.; Kebarle, P., Hydration in the Gas Phase of the Orthophosphate Anion (HO)2PO2-, and the Conversion of the Orthophosphate anion to the Metaphosphate, PO3-, Ion, J. Am. Chem. Soc., 1996, 118, 1, 196, https://doi.org/10.1021/ja952169w . [all data]

Blades, Ho, et al., 1996, 2
Blades, A.T.; Ho, Y.; Kebarle, P., Hydration in the Gas Phase of the Orthophosphate Anion, (HO)2PO2-, and the Conversion of the Orthophosphate to teh Metaphosphate, PO3-, Ion, J. Am. Chem. Soc., 1996, 118, 1, 196, https://doi.org/10.1021/ja952169w . [all data]

Amicangelo and Armentrout, 2001
Amicangelo, J.C.; Armentrout, P.B., Relative and Absolute Bond Dissociation Energies of Sodium Cation Complexes Determined Using Competitive Collision-Induced Dissociation Experiments, Int. J. Mass Spectrom., 2001, 212, 1-3, 301, https://doi.org/10.1016/S1387-3806(01)00494-8 . [all data]

McMahon and Ohanessian, 2000
McMahon, T.B.; Ohanessian, G., An Experimental and Ab Initio Study of the Nature of the Binding in Gas-Phase Complexes of Sodium Ions, Chem. Eur. J., 2000, 6, 16, 2931, https://doi.org/10.1002/1521-3765(20000818)6:16<2931::AID-CHEM2931>3.0.CO;2-7 . [all data]

Nicol, Sunner, et al., 1988
Nicol, G.; Sunner, J.; Kebarle, P., Kinetics and Thermodynamics of Protonation Reactions: H3O+(H2O)h + B = BH+(H2O)b + (h - b +1)H2O, where B is a Nitrogen, Oxygen or Carbon Base, Int. J. Mass Spectrom. Ion Proc., 1988, 84, 1-2, 135, https://doi.org/10.1016/0168-1176(88)83032-5 . [all data]

Hiraoka, Takimoto, et al., 1987
Hiraoka, K.; Takimoto, H.; Yamabe, S., Stabilities and Structures in Cluster Ions of Five-Membered Heterocyclic Compounds Containing O, N and S Atoms, J. Am. Chem. Soc., 1987, 109, 24, 7346, https://doi.org/10.1021/ja00258a018 . [all data]

Meot-Ner (Mautner), Ross, et al., 1985
Meot-Ner (Mautner), M.; Ross, M.M.; Campana, J.E., Stable Hydrogen - Bonded Isomers of Covalent Ions, J. Am. Chem. Soc., 1985, 107, 4835. [all data]

Cunningham, Payzant, et al., 1972
Cunningham, A.J.; Payzant, J.D.; Kebarle, P., A Kinetic Study of the Proton Hydrate H+(H2O)n Equilibria in the Gas Phase, J. Am. Chem. Soc., 1972, 94, 22, 7627, https://doi.org/10.1021/ja00777a003 . [all data]

Keesee and Castleman, 1986
Keesee, R.G.; Castleman, A.W., Jr., Thermochemical data on Ggs-phase ion-molecule association and clustering reactions, J. Phys. Chem. Ref. Data, 1986, 15, 1011. [all data]

Hierl and Paulson, 1984
Hierl, P.M.; Paulson, J.F., Translational energy dependence of cross sections for reactions of OH- (H2O)n with CO2 and SO2, J. Chem. Phys., 1984, 80, 4890. [all data]

DePaz, Giardini, et al., 1970
DePaz, M.; Giardini, A.G.; Friedman, L., Tandem-Mass-Spectrometer Study of Solvated Derivatives of OD-. Total Hydration Energy of the Proton, J. Chem. Phys., 1970, 52, 2, 687, https://doi.org/10.1063/1.1673041 . [all data]

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Snow and Thomas, 1990
Snow, K.B.; Thomas, T.F., Mass spectrum, ionization potential, and appearance potentials for fragment ions of sulfuric acid vapor, Int. J. Mass Spectrom. Ion Processes, 1990, 96, 49. [all data]

Page, Larkin, et al., 1988
Page, R.H.; Larkin, R.J.; Yhen, Y.R.; Lee, Y.T., High-resolution photoionization spectrum of water molecules in a supersonic beam, J. Chem. Phys., 1988, 88, 2249. [all data]

Reutt, Wang, et al., 1986
Reutt, J.E.; Wang, L.S.; Lee, Y.T.; Shirley, D.A., Molecular beam photoelectron spectroscopy and femtosecond intramolecular dynamics of H2O+ and D2O+, J. Chem. Phys., 1986, 85, 6928. [all data]

Grade, Wienecke, et al., 1983
Grade, M.; Wienecke, J.; Rosinger, W.; Hirschwald, W., Electron impact investigation of the molecules SeS(g) and TeSe(g) under high-temperature equilibrium conditions, Ber. Bunsen-Ges. Phys. Chem., 1983, 87, 355. [all data]

Lefaivre and Marmet, 1978
Lefaivre, D.; Marmet, P., Electroionization of D2O and H2O and study of fragments H+ and OH+, Can. J. Phys., 1978, 56, 1549. [all data]

Gurtler, Saile, et al., 1977
Gurtler, P.; Saile, V.; Koch, E.E., Rydberg series in the absorption spectra of H2O and D2O in the vacuum ultraviolet, Chem. Phys. Lett., 1977, 51, 386. [all data]

Botter and Carlier, 1977
Botter, R.; Carlier, J., Spectre de photoelectrons et calcul des facteurs de Franck-Condon pour H2O, D2O, HDO, J. Electron Spectrosc. Relat. Phenom., 1977, 12, 55. [all data]

Kronebusch and Berkowitz, 1976
Kronebusch, P.L.; Berkowitz, J., Photodissociative ionization in the 21-41 eV region: O2, N2, CO, NO, CO2, H2O, NH3 and CH4, Int. J. Mass Spectrom. Ion Phys., 1976, 22, 283. [all data]

Dixon, Duxbury, et al., 1976
Dixon, R.N.; Duxbury, G.; Rabalais, J.W.; Asbrink, L., Rovibronic structure in the photoelectron spectra of H2O, D2O and HDO, Mol. Phys., 1976, 31, 423. [all data]

Karlsson, Mattson, et al., 1975
Karlsson, L.; Mattson, L.; Jadrny, R.; Albridge, R.G.; Pinchas, S.; Bergmark, T.; Siegbahn, K., Isotopic and vibronic coupling effects in the valence electron spectra of H216O, H218O, and D216O, J. Chem. Phys., 1975, 62, 4745. [all data]

Debies and Rabalais, 1975
Debies, T.P.; Rabalais, J.W., Calculated photoionization cross-sections and angular distributions for the isoelectronic series Ne, HF, H2O, NH3, and CH4, J. Am. Chem. Soc., 1975, 97, 487. [all data]

Rabalais, Debies, et al., 1974
Rabalais, J.W.; Debies, T.P.; Berkosky, J.L.; Huang, J.-T.J.; Ellison, F.O., Calculated photoionization cross sections relative experimental photoionization intensities for a selection of small molecules, J. Chem. Phys., 1974, 61, 516. [all data]

Bergmark, Karlsson, et al., 1974
Bergmark, T.; Karlsson, L.; Jadrny, R.; Mattsson, L.; Albridge, R.G.; Siegbahn, K., Isotopic effects in the electron spectra of H216O, H218O, and D216O, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 85. [all data]

Robin and Kuebler, 1973
Robin, M.B.; Kuebler, N.A., Excited electronic states of the simple alcohols, J. Electron Spectrosc. Relat. Phenom., 1973, 1, 13. [all data]

Morrison and Traeger, 1973
Morrison, J.D.; Traeger, J.C., Ionization and dissociation by electron impact. I. H2O and H2S, Int. J. Mass Spectrom. Ion Phys., 1973, 11, 77. [all data]

Katayama, Huffman, et al., 1973
Katayama, D.H.; Huffman, R.E.; O'Bryan, C.L., Absorption and photoionization cross sections for H2O and D2O in the vacuum ultraviolet, J. Chem. Phys., 1973, 59, 4309. [all data]

Potts and Price, 1972
Potts, A.W.; Price, W.C., Photoelectron spectra and valence shell orbital structures of groups V VI hydrides, Proc. R. Soc. London A:, 1972, 326, 181. [all data]

Asbrink and Rabalais, 1971
Asbrink, L.; Rabalais, J.W., Comments on the high resolution photoelectron spectrum of H2O and D2O, Chem. Phys. Lett., 1971, 12, 182. [all data]

Cermak, 1968
Cermak, V., Penning ionization electron spectroscopy. I. Determination of ionization potentials of polyatomic molecules, Collection Czech. Chem. Commun., 1968, 33, 2739. [all data]

Brundle and Turner, 1968
Brundle, C.R.; Turner, D.W., High resolution molecular photoelectron spectroscopy. II.Water and deuterium oxide, Proc. Roy. Soc. (London), 1968, A307, 27. [all data]

Dibeler, Walker, et al., 1966
Dibeler, V.H.; Walker, J.A.; Rosenstock, H.M., Mass spectrometric study of photoionization. V.Water and ammonia, J.Res. NBS, 1966, 70A, 459. [all data]

Brehm, 1966
Brehm, B., Massenspektrometrische Untersuchung der Photoionisation von Molekulen, Z. Naturforsch., 1966, 21a, 196. [all data]

Nicholson, 1965
Nicholson, A.J.C., Photoionization-efficiency curves. II. False and genuine structure, J. Chem. Phys., 1965, 43, 1171. [all data]

Frost and McDowell, 1958
Frost, D.C.; McDowell, C.A., Excited states of the molecular ions of hydrogen fluoride, hydrogen iodide, water, hydrogen sulphide, and ammonia, Can. J. Chem., 1958, 36, 39. [all data]

Price, 1936
Price, W.C., The far ultraviolet absorption spectra and ionization potentials of H2O and H2S, J. Chem. Phys., 1936, 4, 147. [all data]

Kimura, Katsumata, et al., 1981
Kimura, K.; Katsumata, S.; Achiba, Y.; Yamazaki, T.; Iwata, S., Ionization energies, Ab initio assignments, and valence electronic structure for 200 molecules in Handbook of HeI Photoelectron Spectra of Fundamental Organic Compounds, Japan Scientific Soc. Press, Tokyo, 1981. [all data]

Campbell, Liesegang, et al., 1979
Campbell, M.J.; Liesegang, J.; Riley, J.D.; Leckey, R.C.G.; Jenkin, J.G.; Poole, R.T., The electronic structure of the valence bands of solid NH3 and H2O studied by ultraviolet photoelectron spectroscopy, J. Electron Spectrosc. Relat. Phenom., 1979, 15, 83. [all data]

Benoit and Harrison, 1977
Benoit, F.M.; Harrison, A.G., Predictive value of proton affinity. Ionization energy correlations involving oxygenated molecules, J. Am. Chem. Soc., 1977, 99, 3980. [all data]

Wieczorek, Koenig, et al., 1975
Wieczorek, J.S.; Koenig, T.; Balle, T., The He(I) photoelectron spectra of amine n-oxides, J. Electron Spectrosc. Relat. Phenom., 1975, 6, 215. [all data]

Banna and Shirley, 1975
Banna, M.S.; Shirley, D.A., Molecular photoelectron spectroscopy at 132.3 eV. The second-row hydrides, J. Chem. Phys., 1975, 63, 4759. [all data]

Schweig and Thiel, 1974
Schweig, A.; Thiel, W., Photoionization cross sections: He I- and He II-photoelectron spectra of homologous oxygen and sulphur compounds, Mol. Phys., 1974, 27, 265. [all data]

Appell and Durup, 1973
Appell, J.; Durup, J., The formation of protons by impact of low energy electrons on water molecules, Int. J. Mass Spectrom. Ion Phys., 1973, 10, 247. [all data]

Cottin, 1959
Cottin, M., Etude des ions produits par impact electronique dans la vapeur d'eau, J. Chim. Phys., 1959, 56, 1024. [all data]

McCulloh, 1976
McCulloh, K.E., Energetics and mechanisms of fragment ion formation in the photoionization of normal and deuterated water and ammonia, Int. J. Mass Spectrom. Ion Phys., 1976, 21, 333. [all data]

Foner and Hudson, 1956
Foner, S.N.; Hudson, R.L., Ionization potential of the OH free radical by mass spectrometry, J. Chem. Phys., 1956, 25, 602. [all data]

Ehrhardt and Kresling, 1967
Ehrhardt, H.; Kresling, A., Die dissoziative Ionisation von N2, O2, H2O, CO2 und Athan, Z. Naturforsch., 1967, 22a, 2036. [all data]

Smith, Kim, et al., 1997
Smith, J.R.; Kim, J.B.; Lineberger, W.C., High-resolution Threshold Photodetachment Spectroscopy of OH-, Phys. Rev. A, 1997, 55, 3, 2036, https://doi.org/10.1103/PhysRevA.55.2036 . [all data]

Check, Faust, et al., 2001
Check, C.E.; Faust, T.O.; Bailey, J.M.; Wright, B.J.; Gilbert, T.M.; Sunderlin, L.S., Addition of Polarization and Diffuse Functions to the LANL2DZ Basis Set for P-Block Elements, J. Phys. Chem. A,, 2001, 105, 34, 8111, https://doi.org/10.1021/jp011945l . [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]

Landault and Guiochon, 1964
Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 1964, 13, 327-336, https://doi.org/10.1016/S0021-9673(01)95126-X . [all data]

Zenkevich, 2005
Zenkevich, I.G., Experimentally measured retention indices., 2005. [all data]

Zenkevich, Korolenko, et al., 1995
Zenkevich, I.G.; Korolenko, L.I.; Khralenkova, N.B., Desorption with solvent vapor as a method of sample preparation in the sorption preconcentration of organic-compounds from the air of a working area and from industrial-waste gases, J. Appl. Chem. USSR (Engl. Transl.), 1995, 50, 10, 937-944. [all data]

Peng, Yang, et al., 1991
Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 1991, 586, 1, 85-112, https://doi.org/10.1016/0021-9673(91)80028-F . [all data]

Notes

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