WGG_12tripeptide Trp-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: 1 h-bond, OH-O Structure:
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O -1.38319 -3.45732 -0.02886 C -0.82919 -2.78755 -0.87324 O -1.51079 -2.00621 -1.71271 H -0.86899 -1.58972 -2.34372 C 0.68788 -2.77687 -1.06325 H 0.91595 -3.18424 -2.04980 H 1.13031 -3.40637 -0.30000 N 1.27497 -1.44928 -0.96739 H 1.67755 -1.16284 -0.08147 C 1.11763 -0.55132 -1.94729 O 0.44792 -0.79035 -2.96791 C 1.69881 0.82674 -1.74415 H 2.28260 1.09067 -2.62679 H 2.32699 0.90677 -0.85932 N 0.55556 1.69696 -1.56562 H -0.31438 1.41635 -1.98561 C 0.54161 2.69168 -0.64566 O 1.55412 3.10289 -0.08775 C -0.84371 3.21683 -0.27451 H -0.77435 4.30494 -0.27470 N -1.96981 2.82241 -1.10209 H -1.83676 3.05655 -2.07700 H -2.14742 1.82748 -1.02185 C -1.10866 2.75741 1.17201 H -2.07628 3.16319 1.46810 H -0.34420 3.19410 1.81349 C -1.10025 1.26891 1.31998 C -2.17733 0.41053 1.18534 H -3.20796 0.63940 0.96502 N -1.78694 -0.88191 1.43449 H -2.33910 -1.70821 1.26136 C -0.44740 -0.90195 1.71426 C 0.38483 -1.97241 2.05558 H -0.00280 -2.97900 2.12669 C 1.72589 -1.68964 2.28039 H 2.40076 -2.49224 2.54744 C 2.22038 -0.37008 2.18681 H 3.26959 -0.18611 2.37647 C 1.38451 0.69695 1.88511 H 1.77414 1.70365 1.82156 C 0.02279 0.44073 1.64122 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 | 1.41 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.51 |
| 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 | 1.58 |
| 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 | 1.84 |
| SCC-DFTB-D | no | 2.5 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.35 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.25 |
| DFT TPSS/6-311++G(3df,3pd) | no | 3.79 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.93 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 4.54 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.59 | |
| DFT BH&H/6-311++G(d,p) | no | 1.74 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 2.43 |