FGG_300tripeptide 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)) Tags: 1 h-bond, NH-O Structure:
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O -1.243000 -1.485000 0.285000 C -2.219000 -2.010000 -0.204000 O -2.452000 -3.335000 -0.158000 H -1.710000 -3.723000 0.330000 C -3.321000 -1.296000 -0.962000 H -4.273000 -1.610000 -0.541000 H -3.287000 -1.624000 -1.999000 N -3.194000 0.130000 -0.882000 H -2.474000 0.582000 -1.437000 C -3.456000 0.717000 0.325000 O -4.071000 0.162000 1.224000 C -2.830000 2.095000 0.475000 H -3.290000 2.600000 1.317000 H -2.951000 2.687000 -0.431000 N -1.412000 1.922000 0.726000 H -1.081000 1.666000 1.648000 C -0.556000 1.637000 -0.277000 O -0.863000 1.697000 -1.470000 C 0.842000 1.240000 0.188000 N 0.763000 0.680000 1.535000 H 1.697000 0.574000 1.913000 H 0.364000 -0.253000 1.475000 H 1.426000 2.163000 0.253000 C 1.492000 0.329000 -0.863000 H 0.879000 -0.568000 -0.962000 H 1.481000 0.844000 -1.822000 C 2.890000 -0.033000 -0.460000 C 3.159000 -1.233000 0.205000 H 2.350000 -1.933000 0.375000 C 4.450000 -1.541000 0.633000 H 4.640000 -2.477000 1.141000 C 5.492000 -0.646000 0.404000 H 6.495000 -0.884000 0.733000 C 5.238000 0.553000 -0.259000 H 6.045000 1.249000 -0.448000 C 3.947000 0.855000 -0.685000 H 3.756000 1.785000 -1.207000 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 | 1.07 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 1.93 |
| 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 | -0.51 |
| 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 | 0.53 |
| SCC-DFTB-D | no | 0.29 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.94 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.66 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.4 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.87 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.25 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.43 | |
| DFT BH&H/6-311++G(d,p) | no | -0.07 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.37 |