GGF_12tripeptide 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, 1 h-bond, NH-O Structure:
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O 1.48858 -3.01289 -0.09219 C 0.93528 -1.83563 0.26748 O 1.58081 -0.83197 0.46489 H 2.44508 -2.85767 -0.12421 C -0.57938 -1.94589 0.33747 H -0.81079 -2.86598 0.87225 N -1.12803 -0.83116 1.06247 H -1.31632 0.02742 0.55455 C -0.75982 -0.69197 2.37324 O -0.26621 -1.60287 3.02410 C -0.93638 0.71594 2.92184 H -0.78039 0.68989 3.99535 H -1.92517 1.10879 2.69352 N 0.04714 1.57872 2.29674 H 1.02409 1.51358 2.55386 C -0.17491 2.09142 1.06842 O -1.27589 2.07651 0.51261 C 1.04966 2.68401 0.39716 H 0.99977 3.76605 0.52227 H 0.93439 2.46992 -0.66826 N 2.28078 2.18345 1.00185 H 3.06429 2.76529 0.74063 H 2.46569 1.24771 0.65851 C -1.15923 -2.02373 -1.08584 H -0.81717 -2.95491 -1.53654 H -2.24432 -2.07244 -0.99121 C -0.75295 -0.85377 -1.93729 C 0.44341 -0.89157 -2.66327 H 1.04191 -1.79447 -2.65361 C 0.86330 0.21108 -3.40166 H 1.78666 0.16339 -3.96307 C 0.09015 1.37189 -3.42251 H 0.41447 2.22969 -3.99597 C -1.10548 1.41851 -2.70990 H -1.70845 2.31550 -2.71132 C -1.52488 0.30982 -1.97805 H -2.45791 0.35587 -1.43073 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 | -0.78 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.52 |
| 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 | -0.83 |
| 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 | -0.51 |
| SCC-DFTB-D | no | -0.36 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.62 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.23 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.78 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.89 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.31 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -1.12 | |
| DFT BH&H/6-311++G(d,p) | no | -0.07 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.19 |