WGG_04tripeptide 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: P26, 1 h-bond, OH-O Structure:
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O -1.41580 2.24029 -1.97265 C -0.81092 2.51546 -0.95936 O -1.39054 3.17448 0.04662 H -0.71161 3.34088 0.74631 C 0.66060 2.16324 -0.74605 H 1.22615 3.09627 -0.68920 H 1.00084 1.58285 -1.59666 N 0.90660 1.39020 0.46158 H 1.18209 0.41804 0.37633 C 0.86303 1.95819 1.67812 O 0.54329 3.14370 1.84985 C 1.17691 1.04708 2.85330 H 1.08058 1.63832 3.75826 H 2.19145 0.65999 2.76827 N 0.27277 -0.07845 2.89272 H -0.66800 0.00555 3.25254 C 0.53403 -1.19953 2.18758 O 1.59679 -1.38572 1.59430 C -0.59567 -2.22351 2.17794 H -0.35808 -2.95651 2.95294 N -1.84982 -1.57322 2.55592 H -2.21343 -1.07884 1.74574 H -2.53925 -2.27012 2.80869 C -0.62060 -2.93661 0.81589 H -1.41849 -3.68165 0.84840 H 0.31906 -3.47176 0.68423 C -0.81945 -1.99979 -0.33302 C -2.00674 -1.41891 -0.74985 H -3.00561 -1.53606 -0.36005 N -1.79260 -0.66632 -1.87731 H -2.43402 0.01355 -2.25290 C -0.46526 -0.71965 -2.21040 C 0.21337 -0.12963 -3.27967 H -0.30166 0.50860 -3.98386 C 1.57371 -0.37765 -3.38138 H 2.13478 0.06296 -4.19454 C 2.23973 -1.19178 -2.44107 H 3.30244 -1.36079 -2.55132 C 1.56279 -1.78450 -1.38656 H 2.08625 -2.39583 -0.66557 C 0.18092 -1.55183 -1.25673 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 | -0.33 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.23 |
| 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 | -0.22 |
| 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 | -0.41 |
| SCC-DFTB-D | no | -1.46 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -0.97 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.83 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.28 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.11 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.01 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.5 | |
| DFT BH&H/6-311++G(d,p) | no | -0.97 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.01 |