WGG_10tripeptide 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: 2 h-bond, OH-O, NH-O Structure:
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O 1.51913 -0.81284 3.29989 C 2.23207 -0.38545 2.41387 O 3.23757 -1.09651 1.91575 H 3.69212 -0.55887 1.21426 C 2.04998 1.00752 1.81734 H 2.93174 1.59970 2.07518 H 1.17517 1.45515 2.27588 N 1.86785 1.02310 0.37776 H 0.97525 1.30334 -0.02879 C 2.87376 0.76801 -0.46877 O 4.00007 0.40350 -0.09622 C 2.55352 0.96253 -1.94329 H 3.44479 0.69501 -2.50093 H 2.31878 2.01505 -2.11458 N 1.44306 0.15140 -2.39935 H 1.58000 -0.59340 -3.06751 C 0.16294 0.52225 -2.18536 O -0.14772 1.49463 -1.49326 C -0.87352 -0.40048 -2.79610 H -1.78294 0.19743 -2.88866 N -0.38028 -0.96104 -4.05486 H -0.94320 -1.76342 -4.31177 H -0.47694 -0.28911 -4.80728 C -1.13167 -1.56782 -1.82302 H -0.27631 -2.24420 -1.89155 H -2.00790 -2.11206 -2.18877 C -1.31774 -1.14050 -0.41079 C -0.42368 -1.35343 0.61925 H 0.50645 -1.90008 0.61860 N -0.88371 -0.76029 1.76724 H -0.37221 -0.76708 2.64010 C -2.08247 -0.14822 1.50849 C -2.92716 0.57868 2.35149 H -2.68372 0.73546 3.39420 C -4.09428 1.08676 1.80179 H -4.77150 1.65371 2.42585 C -4.41702 0.87672 0.44595 H -5.33757 1.28816 0.05474 C -3.57853 0.15698 -0.38945 H -3.84155 0.00286 -1.42849 C -2.38829 -0.37114 0.13717 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 | 0.94 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 1.41 |
| 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 | 0.63 |
| 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 | 0.46 |
| SCC-DFTB-D | no | -0.19 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.99 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.89 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.83 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.14 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.3 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1.3 | |
| DFT BH&H/6-311++G(d,p) | no | 0.69 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.34 |