期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 113, 期 22, 页码 6301-6307出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp901570r
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The prediction accuracy of second-order Moller-Plesset theory MP2 and density functional theory DFT-(D) with and without empirical dispersion correction within the resolution of identity approximation (ri) have been investigated for the assignment of infrared spectra of gas-phase peptides. A training set of 17 conformers of phenylalanine containing capped peptides have been used to establish mode-specific local scaling factors. Inclusion of dispersion terms at the DFT level turns to significantly improve the accuracy of predicted IR spectra. At the DFT-D level, the nonhybrid generalized gradient approximation functional B97-D (TZVP basis set) provides even better results than the popular hybrid functional B3LYP (6-31+G* basis set) while reducing the computational cost by almost I order of magnitude. Besides, MP2 (SVP basis set) outperforms all other tested methods in terms of reliability and transferability to larger molecular systems with typical prediction errors of about 5 cm(-1).
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