Absolute Hydration Free Energy of Small Anions and the Aqueous p K a of Simple Acids

McNeill, Ashley S.; Stanbury, David M.; Dixon, David A.

doi:10.1021/acs.jpca.2c06205

Absolute Hydration Free Energy of Small Anions and the Aqueous p K _a of Simple Acids

Journal Article · 05 December 2022 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.2c06205· OSTI ID:2424883

^[1]; Stanbury, David M. ^[2]; ^[3]

Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487, United States; Department of Biology and Chemistry, Springfield College, Springfield, Massachusetts 01109, United States
Department of Chemistry and Biochemistry, Auburn University, Auburn, Alabama 36849, United States
Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487, United States

Not provided.

Research Organization:: US Department of Energy (USDOE), Washington, DC (United States). Office of Science, Basic Energy Sciences (BES)

Sponsoring Organization:: USDOE

OSTI ID:: 2424883

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 49 Vol. 126; ISSN 1089-5639

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (108)

Absolute hardness: companion parameter to absolute electronegativity Parr, Robert G.; Pearson, Ralph G. Journal of the American Chemical Society, Vol. 105, Issue 26 https://doi.org/10.1021/ja00364a005	journal	December 1983
Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy D’Angelo, Paola; Migliorati, Valentina; Guidoni, Leonardo Inorganic Chemistry, Vol. 49, Issue 9 https://doi.org/10.1021/ic9025574	journal	May 2010
The strength of the hydrohalic acids Myers, R. Thomas Journal of Chemical Education, Vol. 53, Issue 1 https://doi.org/10.1021/ed053p17	journal	January 1976
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited Peterson, Kirk A.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 117, Issue 23 https://doi.org/10.1063/1.1520138	journal	December 2002
On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies Feller, David; Peterson, Kirk A.; Grant Hill, J. The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3613639	journal	July 2011
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples Purvis, George D.; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 76, Issue 4 https://doi.org/10.1063/1.443164	journal	February 1982
Comment on “Accurate Experimental Values for the Free Energies of Hydration of H ⁺ , OH ^- , and H ₃ O ⁺ ” Camaioni, Donald M.; Schwerdtfeger, Christine A. The Journal of Physical Chemistry A, Vol. 109, Issue 47 https://doi.org/10.1021/jp054088k	journal	December 2005
Absolute ion hydration enthalpies from absolute hardness and some VBT relationships Kaya, Savaş; Fernandes de Farias, Robson Chemical Physics Letters, Vol. 691 https://doi.org/10.1016/j.cplett.2017.11.015	journal	January 2018
Thermochemistry Ruscic, Branko; Bross, David H. Computer Aided Chemical Engineering https://doi.org/10.1016/B978-0-444-64087-1.00001-2	book	June 2019
Thermodynamics of solvation of ions. Part 5.—Gibbs free energy of hydration at 298.15 K Marcus, Yizhak J. Chem. Soc., Faraday Trans., Vol. 87, Issue 18 https://doi.org/10.1039/FT9918702995	journal	January 1991
Cluster beam chemistry: adducts of hydrogen halides with ammonia clusters Cheung, Jeffery T.; Dixon, David A.; Herschbach, Dudley R. The Journal of Physical Chemistry, Vol. 92, Issue 9 https://doi.org/10.1021/j100320a028	journal	May 1988
The rotational spectra, molecular structure, dipole moment, and hyperfine constants of HOBr and DOBr Koga, Yoshinori; Takeo, Harutoshi; Kondo, Shigeo Journal of Molecular Spectroscopy, Vol. 138, Issue 2 https://doi.org/10.1016/0022-2852(89)90013-1	journal	December 1989
Perturbative corrections to account for triple excitations in closed and open shell coupled cluster theories Deegan, Miles J. O.; Knowles, Peter J. Chemical Physics Letters, Vol. 227, Issue 3 https://doi.org/10.1016/0009-2614(94)00815-9	journal	September 1994
Atomistic simulation of ion solvation in water explains surface preference of halides Caleman, C.; Hub, J. S.; van Maaren, P. J. Proceedings of the National Academy of Sciences, Vol. 108, Issue 17 https://doi.org/10.1073/pnas.1017903108	journal	April 2011
Geometry optimizations in the zero order regular approximation for relativistic effects van Lenthe, Erik; Ehlers, Andreas; Baerends, Evert-Jan The Journal of Chemical Physics, Vol. 110, Issue 18 https://doi.org/10.1063/1.478813	journal	May 1999
The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials Fawcett, W. Ronald Langmuir, Vol. 24, Issue 17 https://doi.org/10.1021/la7038976	journal	September 2008
The Strength of the Hydrohalic Acids Schmid, Roland; Miah, Arzu M. Journal of Chemical Education, Vol. 78, Issue 1 https://doi.org/10.1021/ed078p116	journal	January 2001
Simulation and Theory of Ions at Atmospherically Relevant Aqueous Liquid-Air Interfaces Tobias, Douglas J.; Stern, Abraham C.; Baer, Marcel D. Annual Review of Physical Chemistry, Vol. 64, Issue 1 https://doi.org/10.1146/annurev-physchem-040412-110049	journal	April 2013
Inorganic reactions of iodine(+1) in acidic solutions Schmitz, Guy International Journal of Chemical Kinetics, Vol. 36, Issue 9 https://doi.org/10.1002/kin.20020	journal	June 2004
The Wentzel-Brillouin-Kramers Method of Solving the Wave Equation Dunham, J. L. Physical Review, Vol. 41, Issue 6 https://doi.org/10.1103/PhysRev.41.713	journal	September 1932
Structures, spectra, and electronic properties of halide-water pentamers and hexamers, X−(H2O)5,6 (X=F,Cl,Br,I): Ab initio study Lee, Han Myoung; Kim, Dongwook; Kim, Kwang S. The Journal of Chemical Physics, Vol. 116, Issue 13 https://doi.org/10.1063/1.1453960	journal	April 2002
Extreme surface propensity of halide ions in water Piatkowski, Lukasz; Zhang, Zhen; Backus, Ellen H. G. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5083	journal	June 2014
Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements Bross, David H.; Peterson, Kirk A. Theoretical Chemistry Accounts, Vol. 133, Issue 2 https://doi.org/10.1007/s00214-013-1434-9	journal	December 2013
Specific Ion Effects at the Air/Water Interface Jungwirth, Pavel; Tobias, Douglas J. Chemical Reviews, Vol. 106, Issue 4 https://doi.org/10.1021/cr0403741	journal	April 2006
Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton Kelly, Casey P.; Cramer, Christopher J.; Truhlar, Donald G. The Journal of Physical Chemistry B, Vol. 110, Issue 32 https://doi.org/10.1021/jp063552y	journal	August 2006
Quantum Mechanical Continuum Solvation Models Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto Chemical Reviews, Vol. 105, Issue 8 https://doi.org/10.1021/cr9904009	journal	August 2005
Acidity of Strong Acids in Water and Dimethyl Sulfoxide Trummal, Aleksander; Lipping, Lauri; Kaljurand, Ivari The Journal of Physical Chemistry A, Vol. 120, Issue 20 https://doi.org/10.1021/acs.jpca.6b02253	journal	May 2016
Bond Dissociation Energies in Heavy Element Chalcogen and Halogen Small Molecules Vasiliu, Monica; Peterson, Kirk A.; Dixon, David A. The Journal of Physical Chemistry A, Vol. 125, Issue 9 https://doi.org/10.1021/acs.jpca.0c11393	journal	March 2021
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements Peterson, Kirk A.; Figgen, Detlev; Goll, Erich The Journal of Chemical Physics, Vol. 119, Issue 21 https://doi.org/10.1063/1.1622924	journal	December 2003
Absolute hydration free energies of ions, ion–water clusters, and quasichemical theory Asthagiri, D.; Pratt, Lawrence R.; Ashbaugh, H. S. The Journal of Chemical Physics, Vol. 119, Issue 5 https://doi.org/10.1063/1.1587122	journal	August 2003
Photodetachment Cross Section, Electron Affinity, and Structure of the Negative Hydroxyl Ion Branscomb, Lewis M. Physical Review, Vol. 148, Issue 1 https://doi.org/10.1103/PhysRev.148.11	journal	August 1966
The H•/H^– Redox Couple and Absolute Hydration Energy of H^– McNeill, Ashley S.; Zhan, Chang-Guo; Appel, Aaron M. The Journal of Physical Chemistry A, Vol. 124, Issue 29 https://doi.org/10.1021/acs.jpca.0c03833	journal	June 2020
Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients Watts, John D.; Gauss, Jürgen; Bartlett, Rodney J. The Journal of Chemical Physics, Vol. 98, Issue 11 https://doi.org/10.1063/1.464480	journal	June 1993
A fifth-order perturbation comparison of electron correlation theories Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A. Chemical Physics Letters, Vol. 157, Issue 6 https://doi.org/10.1016/S0009-2614(89)87395-6	journal	May 1989
Chemistry with ADF te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J. Journal of Computational Chemistry, Vol. 22, Issue 9, p. 931-967 https://doi.org/10.1002/jcc.1056	journal	January 2001
Determination of Structure and Dynamics of the Solvated Bisulfide (HS⁻) Ion by ab Initio QMCF Molecular Dynamics Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Rode, Bernd M. The Journal of Physical Chemistry B, Vol. 114, Issue 40 https://doi.org/10.1021/jp104856q	journal	September 2010
The Molpro quantum chemistry package Werner, Hans-Joachim; Knowles, Peter J.; Manby, Frederick R. The Journal of Chemical Physics, Vol. 152, Issue 14 https://doi.org/10.1063/5.0005081	journal	April 2020
Structure and dynamics of hydrated ions Ohtaki, Hitoshi.; Radnai, Tamas. Chemical Reviews, Vol. 93, Issue 3 https://doi.org/10.1021/cr00019a014	journal	May 1993
Heats of Formation of the H_1,2O_mS_n (m, n = 0−3) Molecules from Electronic Structure Calculations Grant, Daniel J.; Dixon, David A.; Francisco, Joseph S. The Journal of Physical Chemistry A, Vol. 113, Issue 42 https://doi.org/10.1021/jp905847e	journal	September 2009
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data Tissandier, Michael D.; Cowen, Kenneth A.; Feng, Wan Yong The Journal of Physical Chemistry A, Vol. 102, Issue 40 https://doi.org/10.1021/jp982638r	journal	October 1998
Electron spectrometry at the µeV level and the electron affinities of Si and F Blondel, Christophe; Delsart, Christian; Goldfarb, Fabienne Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 34, Issue 9 https://doi.org/10.1088/0953-4075/34/9/101	journal	April 2001
Calculation of the standard partial molal thermodynamic properties and dissociation constants of aqueous HCl0 and HBr0 at temperatures to 1000°C and pressures to 5 kbar Pokrovskii, Vitalii A. Geochimica et Cosmochimica Acta, Vol. 63, Issue 7-8 https://doi.org/10.1016/S0016-7037(98)00313-5	journal	April 1999
The gas-phase acidity and bond dissociation energies of hydrogen telluride Gal, Jean-François; Maria, Pierre-Charles; Decouzon, Michèle International Journal of Mass Spectrometry and Ion Processes, Vol. 93, Issue 1 https://doi.org/10.1016/0168-1176(89)83076-9	journal	October 1989
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Theoretical models incorporating electron correlation Pople, John A.; Binkley, J. Stephen; Seeger, Rolf International Journal of Quantum Chemistry, Vol. 10, Issue S10 https://doi.org/10.1002/qua.560100802	journal	January 1976
Differences of Cations and Anions: Their Hydration, Surface Adsorption, and Impact on Water Dynamics Yang, Lijiang; Fan, Yubo; Gao, Yi Qin The Journal of Physical Chemistry B, Vol. 115, Issue 43 https://doi.org/10.1021/jp207652h	journal	November 2011
Polarizabilities of neutral atoms and atomic ions with a noble gas electron configuration McNeill, Ashley S.; Peterson, Kirk A.; Dixon, David A. The Journal of Chemical Physics, Vol. 153, Issue 17 https://doi.org/10.1063/5.0026876	journal	November 2020
Coupled cluster theory for high spin, open shell reference wave functions Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim The Journal of Chemical Physics, Vol. 99, Issue 7 https://doi.org/10.1063/1.465990	journal	October 1993
Note on an Approximation Treatment for Many-Electron Systems Møller, Chr.; Plesset, M. S. Physical Review, Vol. 46, Issue 7 https://doi.org/10.1103/PhysRev.46.618	journal	October 1934
Solubility of protons in water Klots, Cornelius E. The Journal of Physical Chemistry, Vol. 85, Issue 24 https://doi.org/10.1021/j150624a013	journal	November 1981
The Energy Levels of a Rotating Vibrator Dunham, J. L. Physical Review, Vol. 41, Issue 6 https://doi.org/10.1103/PhysRev.41.721	journal	September 1932
Relativistic regular two‐component Hamiltonians Lenthe, E. van; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 99, Issue 6 https://doi.org/10.1063/1.466059	journal	September 1993
The Heats of Formation of H ₂ Se and H ₂ Te. Correlations of Simple Covalent Hydrides ¹ Gunn, Stuart R. The Journal of Physical Chemistry, Vol. 68, Issue 4 https://doi.org/10.1021/j100786a502	journal	April 1964
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation Curtiss, Larry A.; Raghavachari, Krishnan; Redfern, Paul C. The Journal of Chemical Physics, Vol. 106, Issue 3 https://doi.org/10.1063/1.473182	journal	January 1997
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies Feller, David; Peterson, Kirk A.; Dixon, David A. Molecular Physics, Vol. 110, Issue 19-20 https://doi.org/10.1080/00268976.2012.684897	journal	April 2012
Chemical excitation of the A2Σ+-X2Π system of SH and SD Pathak, C. M.; Palmer, H. B. Journal of Molecular Spectroscopy, Vol. 32, Issue 1 https://doi.org/10.1016/0022-2852(69)90150-7	journal	October 1969
Free Energy of Ionic Hydration Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951011v	journal	January 1996
Quantum electrodynamical corrections to the fine structure of helium Douglas, Marvin; Kroll, Norman M. Annals of Physics, Vol. 82, Issue 1 https://doi.org/10.1016/0003-4916(74)90333-9	journal	January 1974
The dissociation constant and Henry's law constant of HCl in aqueous solution Marsh, A. R. W.; McElroy, W. J. Atmospheric Environment (1967), Vol. 19, Issue 7 https://doi.org/10.1016/0004-6981(85)90192-1	journal	January 1985
First-Principles Determination of the Absolute Hydration Free Energy of the Hydroxide Ion ^† Zhan, Chang-Guo; Dixon, David A. The Journal of Physical Chemistry A, Vol. 106, Issue 42 https://doi.org/10.1021/jp014533l	journal	October 2002
Electrode Potentials and Hydration Energies. Theories and Correlations Rosseinsky, D. R. Chemical Reviews, Vol. 65, Issue 4 https://doi.org/10.1021/cr60236a004	journal	August 1965
On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions Peterson, Kirk A.; Shepler, Benjamin C.; Figgen, Detlev The Journal of Physical Chemistry A, Vol. 110, Issue 51 https://doi.org/10.1021/jp065887l	journal	December 2006
Erratum: “Coupled cluster theory for high spin, open shell reference wave functions” [ J. Chem. Phys. 99 , 5219 (1993)] Knowles, Peter J.; Hampel, Claudia; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 112, Issue 6 https://doi.org/10.1063/1.480886	journal	February 2000
Relativistic total energy using regular approximations van Lenthe, E.; Baerends, E. J.; Snijders, J. G. The Journal of Chemical Physics, Vol. 101, Issue 11 https://doi.org/10.1063/1.467943	journal	December 1994
Ionization potentials and electron affinities in aqueous solution Pearson, Ralph G. Journal of the American Chemical Society, Vol. 108, Issue 20 https://doi.org/10.1021/ja00280a002	journal	October 1986
Thermodynamic Parameters for the Solvation of Monatomic Ions in Water Fawcett, W. Ronald The Journal of Physical Chemistry B, Vol. 103, Issue 50 https://doi.org/10.1021/jp991802n	journal	December 1999
A simple and efficient CCSD(T)-F12 approximation Adler, Thomas B.; Knizia, Gerald; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 127, Issue 22 https://doi.org/10.1063/1.2817618	journal	December 2007
Simplified CCSD(T)-F12 methods: Theory and benchmarks Knizia, Gerald; Adler, Thomas B.; Werner, Hans-Joachim The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3054300	journal	February 2009
The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules van Lenthe, E.; Snijders, J. G.; Baerends, E. J. The Journal of Chemical Physics, Vol. 105, Issue 15 https://doi.org/10.1063/1.472460	journal	October 1996
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
The dissociation constant of hydrochloric acid Robinson, Robert A. Transactions of the Faraday Society, Vol. 32 https://doi.org/10.1039/tf9363200743	journal	January 1936
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models McGrath, Matthew J.; Kuo, I-F. Will; Ngouana W., Brice F. Physical Chemistry Chemical Physics, Vol. 15, Issue 32 https://doi.org/10.1039/c3cp51762d	journal	January 2013
A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes Marcus, Yizhak Biophysical Chemistry, Vol. 51, Issue 2-3 https://doi.org/10.1016/0301-4622(94)00051-4	journal	August 1994
Dissociation Constants of Hydrohalic Acids HCl, HBr, and HI in Aqueous Solutions Levanov, A. V.; Gurbanova, U. D.; Isaikina, O. Ya. Russian Journal of Physical Chemistry A, Vol. 93, Issue 1 https://doi.org/10.1134/S0036024419010187	journal	January 2019
Cluster-Continuum Calculations of Hydration Free Energies of Anions and Group 12 Divalent Cations Riccardi, Demian; Guo, Hao-Bo; Parks, Jerry M. Journal of Chemical Theory and Computation, Vol. 9, Issue 1 https://doi.org/10.1021/ct300296k	journal	December 2012
Hydration of the Fluoride Anion: Structures and Absolute Hydration Free Energy from First-Principles Electronic Structure Calculations Zhan, Chang-Guo; Dixon, David A. The Journal of Physical Chemistry A, Vol. 108, Issue 11 https://doi.org/10.1021/jp0311512	journal	March 2004
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets Yousaf, Kazim E.; Peterson, Kirk A. Chemical Physics Letters, Vol. 476, Issue 4-6 https://doi.org/10.1016/j.cplett.2009.06.003	journal	July 2009
High-resolution threshold photodetachment spectroscopy of OH − Smith, Jim R.; Kim, Joseph B.; Lineberger, W. C. Physical Review A, Vol. 55, Issue 3 https://doi.org/10.1103/PhysRevA.55.2036	journal	March 1997
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J. The Journal of Chemical Physics, Vol. 96, Issue 9 https://doi.org/10.1063/1.462569	journal	May 1992
Ab initio total atomization energies of small molecules — towards the basis set limit Martin, Jan M. L. Chemical Physics Letters, Vol. 259, Issue 5-6 https://doi.org/10.1016/0009-2614(96)00898-6	journal	September 1996
Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution Gutowski, Keith E.; Dixon, David. A. The Journal of Physical Chemistry A, Vol. 110, Issue 28 https://doi.org/10.1021/jp061851h	journal	July 2006
Optimized auxiliary basis sets for explicitly correlated methods Yousaf, Kazim E.; Peterson, Kirk A. The Journal of Chemical Physics, Vol. 129, Issue 18 https://doi.org/10.1063/1.3009271	journal	November 2008
Hydrolysis of Ferric Ion in Water and Conformational Equilibrium Martin, Richard L.; Hay, P. Jeffrey; Pratt, Lawrence R. The Journal of Physical Chemistry A, Vol. 102, Issue 20 https://doi.org/10.1021/jp980229p	journal	May 1998
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges Peterson, Kirk A.; Feller, David; Dixon, David A. Theoretical Chemistry Accounts, Vol. 131, Issue 1 https://doi.org/10.1007/s00214-011-1079-5	journal	January 2012
Energetics of CO ₂ ^– in Aqueous Solution McNeill, Ashley S.; Dixon, David A. The Journal of Physical Chemistry A, Vol. 123, Issue 6 https://doi.org/10.1021/acs.jpca.8b11220	journal	January 2019
COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2, Issue 5 https://doi.org/10.1039/P29930000799	journal	January 1993
Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide Changala, P. Bryan; Nguyen, T. Lam; Baraban, Joshua H. The Journal of Physical Chemistry A, Vol. 121, Issue 46 https://doi.org/10.1021/acs.jpca.7b06221	journal	September 2017
The aqueous chemistry of tellurium: critically-selected equilibrium constants for the low-molecular-weight inorganic species Filella, Montserrat; May, Peter M. Environmental Chemistry, Vol. 16, Issue 4 https://doi.org/10.1071/EN19017	journal	January 2019
Coupled-cluster theory in quantum chemistry Bartlett, Rodney J.; Musiał, Monika Reviews of Modern Physics, Vol. 79, Issue 1 https://doi.org/10.1103/RevModPhys.79.291	journal	February 2007
Relativistic regular two-component Hamiltonians van Lenthe, E.; van Leeuwen, R.; Baerends, E. J. International Journal of Quantum Chemistry, Vol. 57, Issue 3 https://doi.org/10.1002/(SICI)1097-461X(1996)57:3<281::AID-QUA2>3.0.CO;2-U	journal	February 1996
A photoionization study of SeH and H ₂ Se Gibson, S. T.; Greene, J. P.; Berkowitz, J. The Journal of Chemical Physics, Vol. 85, Issue 9 https://doi.org/10.1063/1.451715	journal	November 1986
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon Woon, David E.; Dunning, Thom H. The Journal of Chemical Physics, Vol. 103, Issue 11 https://doi.org/10.1063/1.470645	journal	September 1995
Collisional activation of the endoergic hydrogen atom transfer reaction S−(2P)+H2→SH−+H Rempala, Katarzyna; Ervin, Kent M. The Journal of Chemical Physics, Vol. 112, Issue 10 https://doi.org/10.1063/1.481016	journal	March 2000
Quintuple-ζ quality coupled-cluster correlation energies with triple-ζ basis sets Tew, David P.; Klopper, Wim; Neiss, Christian Phys. Chem. Chem. Phys., Vol. 9, Issue 16 https://doi.org/10.1039/B617230J	journal	January 2007
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets de Jong, W. A.; Harrison, R. J.; Dixon, D. A. The Journal of Chemical Physics, Vol. 114, Issue 1 https://doi.org/10.1063/1.1329891	journal	January 2001
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations Hess, Bernd A. Physical Review A, Vol. 32, Issue 2 https://doi.org/10.1103/PhysRevA.32.756	journal	August 1985
The acid strength of the hydrogen halides McCoubrey, J. C. Transactions of the Faraday Society, Vol. 51 https://doi.org/10.1039/tf9555100743	journal	January 1955
Hydration Energies and Reactivity of the Hypohalite Anions Stanbury, David M. Inorganic Chemistry, Vol. 57, Issue 3 https://doi.org/10.1021/acs.inorgchem.7b03031	journal	January 2018
High resolution photodetachment study of OH ⁻ and OD ⁻ in the threshold region 7000–6450 Å Hotop, H.; Patterson, T. A.; Lineberger, W. C. The Journal of Chemical Physics, Vol. 60, Issue 5 https://doi.org/10.1063/1.1681279	journal	March 1974
Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations Zhan, Chang-Guo; Dixon, David A. The Journal of Physical Chemistry A, Vol. 105, Issue 51 https://doi.org/10.1021/jp012536s	journal	December 2001
Photodetachment spectroscopy of SeH ^- in a magnetic field Stoneman, R. C.; Larson, D. J. Journal of Physics B: Atomic and Molecular Physics, Vol. 19, Issue 11 https://doi.org/10.1088/0022-3700/19/11/004	journal	June 1986
Polarizabilities of hydrated and free ions derived from DFT calculations Serr, Andreas; Netz, Roland R. International Journal of Quantum Chemistry, Vol. 106, Issue 14 https://doi.org/10.1002/qua.21121	journal	January 2006
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators Hess, Bernd A. Physical Review A, Vol. 33, Issue 6 https://doi.org/10.1103/PhysRevA.33.3742	journal	June 1986
Laser photodetachment determination of the electron affinities of OH, NH2, NH, SO2, and S2 Celotta, R. J.; Bennett, R. A.; Hall, J. L. The Journal of Chemical Physics, Vol. 60, Issue 5 https://doi.org/10.1063/1.1681268	journal	March 1974
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen Dunning, Thom H. The Journal of Chemical Physics, Vol. 90, Issue 2 https://doi.org/10.1063/1.456153	journal	January 1989
Comparative ab initio study of the structures, energetics and spectra of X[sup −]⋅(H[sub 2]O)[sub n=1–4] [X=F, Cl, Br, I] clusters Kim, Jongseob; Lee, Han Myoung; Suh, Seung Bum The Journal of Chemical Physics, Vol. 113, Issue 13 https://doi.org/10.1063/1.1290016	journal	January 2000
Acidities of strong neutral Brønsted acids in different media: ACIDITIES OF STRONG NEUTRAL BRØNSTED ACIDS Raamat, Elin; Kaupmees, Karl; Ovsjannikov, Gea Journal of Physical Organic Chemistry, Vol. 26, Issue 2 https://doi.org/10.1002/poc.2946	journal	May 2012
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited ^† Ruscic, Branko; Pinzon, Reinhardt E.; Morton, Melita L. The Journal of Physical Chemistry A, Vol. 108, Issue 45 https://doi.org/10.1021/jp047912y	journal	November 2004

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