GFA_01tripeptide Gly-Phe-Ala, 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 Structure:
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O -1.54480 -0.50820 -3.05665 C -0.57715 -1.23521 -3.04406 O 0.05816 -1.64892 -4.15788 H -0.42775 -1.25613 -4.89914 C 0.04795 -1.82219 -1.80300 C -0.24677 -3.31849 -1.71079 H 0.20216 -3.70280 -0.79882 H -1.32210 -3.48555 -1.67678 H 0.17229 -3.84394 -2.56617 H 1.12828 -1.67387 -1.84993 N -0.47724 -1.08967 -0.67438 H -1.19240 -0.40717 -0.88414 C 0.25768 -0.96421 0.45349 O 1.25468 -1.64335 0.68873 C -0.18518 0.14073 1.38971 H -1.23498 0.39487 1.23612 N -0.01030 -0.30594 2.74426 H 0.65808 -1.03629 2.95121 C -0.64458 0.30524 3.76675 O -1.43201 1.23681 3.62394 C -0.33924 -0.27905 5.13737 H -1.19300 -0.90329 5.40030 H -0.32889 0.55863 5.83684 N 0.86534 -1.10526 5.13767 H 1.68773 -0.52893 5.26008 H 0.84942 -1.75496 5.91128 C 0.67535 1.39173 1.09240 H 0.32601 2.18580 1.75236 H 1.70604 1.14525 1.35106 C 0.57413 1.78856 -0.34951 C 1.53677 1.36669 -1.27259 H 2.40038 0.81539 -0.91939 C 1.39083 1.64217 -2.63093 H 2.14818 1.31511 -3.33129 C 0.27352 2.34226 -3.08415 H 0.15643 2.55695 -4.13756 C -0.69070 2.76958 -2.17316 H -1.55816 3.31489 -2.51898 C -0.53922 2.49511 -0.81550 H -1.28777 2.83094 -0.10721 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 | 0.69 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.12 |
| 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 | -0.15 |
| 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 | 0.36 |
| SCC-DFTB-D | no | 1.4 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 4.19 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.7 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.03 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.39 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 1.1 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.25 | |
| DFT BH&H/6-311++G(d,p) | no | 2.47 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.21 |