GGF_04tripeptide 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)) Structure:
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O -0.40368 1.13468 3.86889 C 0.38512 0.34067 3.41966 O 1.41815 -0.17219 4.12986 H 1.35988 0.23550 5.00727 C 0.40461 -0.18555 1.99856 H 0.56005 -1.26308 2.04399 N -0.85075 0.04610 1.34586 H -1.05035 0.96402 0.95800 C -1.64376 -0.97651 0.94289 O -1.45529 -2.15535 1.22705 C -2.75716 -0.52145 0.00821 H -3.26279 0.35606 0.40975 H -3.46398 -1.33632 -0.10826 N -2.19879 -0.17714 -1.28417 H -2.06530 -0.86788 -2.01150 C -1.56846 0.99170 -1.49767 O -1.50797 1.90977 -0.67442 C -0.87988 1.10042 -2.84462 H 0.18382 1.16771 -2.61604 H -1.17131 2.05788 -3.27786 N -1.13230 -0.04719 -3.71376 H -0.27120 -0.35964 -4.13908 H -1.77117 0.19154 -4.45915 C 1.54841 0.49944 1.24221 H 1.37616 1.57929 1.26015 H 2.47686 0.31756 1.78728 C 1.71209 0.05621 -0.19077 C 2.43955 0.87243 -1.06449 H 2.81677 1.82348 -0.70835 C 2.69373 0.47796 -2.37583 H 3.27041 1.11948 -3.02873 C 2.20461 -0.74256 -2.84203 H 2.41096 -1.06106 -3.85556 C 1.45755 -1.55213 -1.98865 H 1.06778 -2.49812 -2.34014 C 1.21522 -1.15912 -0.67167 H 0.64193 -1.81445 -0.02903 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 | 0.65 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.73 |
| 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 | 0.55 |
| 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 | 0.54 |
| SCC-DFTB-D | no | 0.95 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 6.01 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 5.37 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.2 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.92 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.29 | |
| DFT BH&H/6-311++G(d,p) | no | 0.86 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.1 |