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International Journal of Quantum Chemistry

Volumn 85, Issue 6, 2001, Pages 727-741

Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods

(2) Liptak, Matthew D a Shields, George C a

a HAMILTON COLLEGE (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EVAPORATION; FREE ENERGY; NUMERICAL METHODS; THERMODYNAMICS; WATER;

COMPLETE BASIS SET; CONTINUUM SOLVATION METHODS; THERMODYNAMIC CYCLES;

CARBOXYLIC ACIDS;

EID: 84962424896 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/qua.1703 Document Type: Conference Paper

Times cited : (185)

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