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Comparison of density functional theory predictions of gas‐phase deprotonation data
Author(s) -
Liptak Matthew D.,
Shields George C.
Publication year - 2005
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20686
Subject(s) - deprotonation , gaussian , density functional theory , gas phase , phase (matter) , chemistry , quantum , computational chemistry , physics , quantum mechanics , organic chemistry , ion
The SVWN, BVWN, BP86, BLYP, BPW91, B3P86, B3LYP, B3PW91, B1LYP, mPW1PW, and PBE1PBE density functionals, as implemented in Gaussian 98 and Gaussian 03, were used to calculate ΔG 0 and ΔH 0 values for 17 deprotonation reactions where the experimental values are accurately known. The PBE1PBE and B3P86 functionals are shown to compute results with accuracy comparable to more computationally intensive compound model chemistries. A rationale for the relative performance of various functionals is explored. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005