FGG_252tripeptide 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: P26, 1 h-bond, NH-O Structure:
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O -2.658000 -1.237000 -0.512000 C -3.698000 -0.698000 -0.210000 O -4.911000 -1.193000 -0.523000 H -4.749000 -2.012000 -1.015000 C -3.832000 0.593000 0.575000 H -4.345000 0.374000 1.510000 H -4.458000 1.271000 -0.001000 N -2.558000 1.201000 0.828000 H -1.949000 0.761000 1.512000 C -1.915000 1.776000 -0.234000 O -2.478000 2.101000 -1.269000 C -0.410000 1.883000 -0.035000 H -0.164000 2.236000 0.965000 H 0.001000 2.552000 -0.783000 N 0.150000 0.558000 -0.208000 H 0.381000 0.205000 -1.127000 C 0.104000 -0.359000 0.772000 O -0.261000 -0.116000 1.928000 C 0.583000 -1.742000 0.369000 N 0.454000 -1.914000 -1.075000 H -0.532000 -1.990000 -1.306000 H 0.893000 -2.782000 -1.358000 H -0.026000 -2.440000 0.951000 C 2.048000 -1.910000 0.814000 H 2.059000 -1.926000 1.904000 H 2.398000 -2.885000 0.466000 C 2.943000 -0.815000 0.311000 C 3.523000 -0.872000 -0.958000 H 3.369000 -1.747000 -1.576000 C 4.292000 0.186000 -1.439000 H 4.735000 0.126000 -2.424000 C 4.492000 1.319000 -0.651000 H 5.090000 2.139000 -1.023000 C 3.925000 1.383000 0.620000 H 4.083000 2.255000 1.241000 C 3.158000 0.323000 1.096000 H 2.708000 0.378000 2.080000 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 | 0.68 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.92 |
| 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 | 0.4 |
| 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 | 0.64 |
| SCC-DFTB-D | no | 0.7 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.14 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.65 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.96 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.72 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.32 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.9 | |
| DFT BH&H/6-311++G(d,p) | no | 2.17 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.98 |