FGG_99tripeptide 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, 2 h-bond, NH2-O, NH-O Structure:
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O 1.014000 -0.006000 -1.163000 C 2.026000 0.038000 -0.502000 O 3.147000 -0.642000 -0.810000 H 2.931000 -1.160000 -1.600000 C 2.219000 0.850000 0.763000 H 3.104000 1.470000 0.630000 H 2.406000 0.164000 1.586000 N 1.078000 1.673000 1.045000 H 0.270000 1.245000 1.480000 C 0.822000 2.705000 0.186000 O 1.658000 3.166000 -0.577000 C -0.624000 3.178000 0.212000 H -0.695000 4.101000 -0.354000 H -0.970000 3.333000 1.232000 N -1.460000 2.162000 -0.399000 H -1.455000 2.031000 -1.402000 C -1.889000 1.098000 0.308000 O -1.763000 1.001000 1.532000 C -2.585000 0.029000 -0.532000 N -2.036000 0.055000 -1.884000 H -1.088000 -0.311000 -1.875000 H -2.588000 -0.528000 -2.500000 H -3.631000 0.343000 -0.602000 C -2.566000 -1.329000 0.191000 H -2.982000 -1.187000 1.188000 H -3.230000 -2.000000 -0.357000 C -1.202000 -1.952000 0.286000 C -0.709000 -2.746000 -0.754000 H -1.331000 -2.931000 -1.621000 C 0.556000 -3.327000 -0.679000 H 0.913000 -3.947000 -1.491000 C 1.349000 -3.127000 0.449000 H 2.327000 -3.583000 0.517000 C 0.864000 -2.347000 1.499000 H 1.462000 -2.212000 2.391000 C -0.399000 -1.764000 1.417000 H -0.780000 -1.166000 2.235000 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 | -2.05 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -2.32 |
| 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 | -1.57 |
| 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 | -1.56 |
| SCC-DFTB-D | no | -1.08 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.78 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.28 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.94 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.62 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.69 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -3.15 | |
| DFT BH&H/6-311++G(d,p) | no | -2.12 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.16 |