FGG_80tripeptide Phe-Gly-Gly, 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)) Structure:
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O 3.751000 -1.438000 -0.404000 C 3.370000 -0.309000 -0.200000 O 3.725000 0.719000 -0.980000 H 3.322000 1.542000 -0.615000 C 2.465000 0.063000 0.969000 H 2.993000 0.774000 1.607000 H 2.246000 -0.836000 1.531000 N 1.212000 0.667000 0.548000 H 0.363000 0.120000 0.570000 C 1.171000 1.960000 0.191000 O 2.190000 2.654000 0.084000 C -0.195000 2.572000 -0.040000 H -0.063000 3.376000 -0.761000 H -0.525000 3.004000 0.906000 N -1.217000 1.655000 -0.469000 H -1.263000 1.323000 -1.422000 C -2.254000 1.299000 0.332000 O -2.344000 1.596000 1.516000 C -3.315000 0.450000 -0.357000 N -3.172000 0.496000 -1.814000 H -3.746000 -0.227000 -2.232000 H -3.531000 1.376000 -2.167000 H -4.274000 0.843000 -0.005000 C -3.196000 -0.991000 0.160000 H -3.552000 -0.997000 1.189000 H -3.880000 -1.617000 -0.421000 C -1.806000 -1.566000 0.126000 C -1.142000 -1.844000 -1.076000 H -1.626000 -1.624000 -2.017000 C 0.139000 -2.394000 -1.071000 H 0.644000 -2.593000 -2.006000 C 0.771000 -2.700000 0.134000 H 1.766000 -3.122000 0.130000 C 0.118000 -2.429000 1.336000 H 0.594000 -2.666000 2.278000 C -1.152000 -1.851000 1.330000 H -1.651000 -1.633000 2.266000 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 | 0.66 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.16 |
| 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 | 0.7 |
| 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 | 0.67 |
| SCC-DFTB-D | no | 0.37 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.53 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.59 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.16 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.07 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.72 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.42 | |
| DFT BH&H/6-311++G(d,p) | no | 0.71 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.27 |