GGF_05tripeptide Gly-Gly-Phe, neutral, COOH and NH2 endingsFrom Dataset: Set of 5 small peptides containing aromatic side chain including set P26 Dataset reference: Valdes, H.; Pluháčková, K.; Pitoňák, M.; Řezáč, J. and Hobza, P. Phys. Chem. Chem. Phys., 2008, 10, 2747–2757 Optimization level: MP2/cc-pVTZ (RI (Resolution of Identity approximation)) Tags: P26, h-bond, NH2-NH Structure:
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O -1.89914 0.71092 1.97891 C -2.30783 1.09761 0.90929 O -3.62315 1.22764 0.62164 H -4.09329 0.96752 1.42854 C -1.45721 1.46944 -0.27960 H -1.73600 2.47036 -0.61106 N -0.07803 1.48545 0.12600 H 0.21232 0.82220 0.83792 C 0.82124 2.20910 -0.58936 O 0.50465 2.93805 -1.52259 C 2.27574 2.09465 -0.14265 H 2.58535 3.06952 0.23019 H 2.87059 1.86918 -1.02375 N 2.51647 1.06861 0.84275 H 2.02789 1.15813 1.72091 C 2.71031 -0.22587 0.43932 O 3.12183 -0.53508 -0.66959 C 2.33461 -1.24130 1.50913 H 2.99769 -1.10918 2.36500 H 2.50041 -2.23445 1.09262 N 0.95664 -0.97344 1.93275 H 0.30919 -1.44469 1.30774 H 0.78001 -1.34330 2.85713 C -1.70147 0.49325 -1.45500 H -2.76525 0.48869 -1.69126 H -1.16051 0.89687 -2.31008 C -1.20809 -0.88365 -1.12471 C 0.08738 -1.27116 -1.48113 H 0.71602 -0.58969 -2.03960 C 0.58224 -2.52600 -1.12831 H 1.58906 -2.79643 -1.41443 C -0.21631 -3.40988 -0.40358 H 0.16165 -4.38606 -0.13101 C -1.50953 -3.03365 -0.03703 H -2.13621 -3.71759 0.51948 C -2.00010 -1.77980 -0.39690 H -3.00969 -1.49830 -0.12341 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, CCSD(T) correction in 6-31G* basis set | 0.6 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.31 |
| SCS-MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3) | no | cc-pVTZ to cc-pVQZ extrapolation, SCS scaling factors: 6/5 and 1/3 | 1.02 |
| MP3/CBS (cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set) | no | cc-pVTZ to cc-pVQZ extrapolation at MP2 level, MP3 correction in 6-31G* basis set | 0.92 |
| SCC-DFTB-D | no | 0.64 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 6.73 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 5.29 |
| DFT TPSS/6-311++G(3df,3pd) | no | 3.66 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.88 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 3.85 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.61 | |
| DFT BH&H/6-311++G(d,p) | no | 1.73 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 2.77 |