GFA_04tripeptide 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)) Structure:
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O 1.71530 1.45965 -2.02042 C 2.31205 0.43112 -2.23375 O 3.53989 0.38307 -2.79172 H 3.79421 1.30515 -2.94848 C 1.78247 -0.97128 -1.98404 C 1.21310 -1.53306 -3.28113 H 0.37533 -0.92173 -3.61780 H 1.97416 -1.54368 -4.05707 H 0.85987 -2.54903 -3.11847 H 2.61886 -1.57702 -1.64023 N 0.75733 -0.95913 -0.97139 H -0.20216 -0.87200 -1.27624 C 1.06640 -0.48314 0.26511 O 2.22196 -0.27138 0.61584 C -0.12469 -0.21772 1.16794 H -0.78054 -1.09063 1.18928 N 0.37240 0.01705 2.49284 H 1.35282 0.22466 2.63028 C -0.44324 -0.09891 3.55913 O -1.63758 -0.38118 3.47434 C 0.21772 0.17264 4.90054 H -0.22036 -0.53261 5.60964 H -0.10297 1.16902 5.20427 N 1.67489 0.15425 4.81877 H 2.01884 -0.79617 4.86134 H 2.08011 0.64523 5.60318 C -0.95374 0.98330 0.64997 H -1.57255 1.30135 1.48914 H -0.27797 1.79746 0.38442 C -1.83398 0.61537 -0.50969 C -1.60060 1.11019 -1.79711 H -0.77503 1.79062 -1.95881 C -2.40696 0.71505 -2.86475 H -2.21839 1.10970 -3.85443 C -3.45369 -0.18185 -2.65846 H -4.07811 -0.48861 -3.48639 C -3.69794 -0.67504 -1.37665 H -4.51512 -1.36307 -1.20727 C -2.89470 -0.27795 -0.31058 H -3.08785 -0.65122 0.68881 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 | 0.31 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.35 |
| 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 | -0.19 |
| 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 | -0.26 |
| SCC-DFTB-D | no | 0.95 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 2.9 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 2.09 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.7 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.06 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.25 | |
| DFT BH&H/6-311++G(d,p) | no | 1.07 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.87 |