WGG_15tripeptide 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 -1.53804 -3.29311 0.81195 C -2.24667 -2.40375 0.38460 O -3.24906 -1.90039 1.09665 H -3.70042 -1.19709 0.55916 C -2.06437 -1.80844 -1.00895 H -2.95063 -2.05705 -1.59825 H -1.19471 -2.27287 -1.46058 N -1.87056 -0.37012 -1.02080 H -0.97565 0.02963 -1.30262 C -2.87193 0.48295 -0.76823 O -4.00116 0.11745 -0.40601 C -2.53783 1.95448 -0.95992 H -3.42474 2.52043 -0.69516 H -2.29490 2.12514 -2.01064 N -1.42642 2.39433 -0.14121 H -1.55912 3.06897 0.59855 C -0.14798 2.18355 -0.52220 O 0.15612 1.49438 -1.49843 C 0.89317 2.79057 0.39737 H 1.80313 2.87450 -0.20098 N 0.40826 4.05488 0.95286 H 0.50688 4.80308 0.27643 H 0.97566 4.31312 1.75174 C 1.14377 1.82014 1.56851 H 0.28851 1.89713 2.24410 H 2.02221 2.18122 2.11232 C 1.32013 0.40570 1.14457 C 0.41974 -0.61916 1.35641 H -0.51069 -0.61332 1.90255 N 0.87270 -1.76905 0.76153 H 0.35666 -2.63928 0.76782 C 2.07236 -1.51671 0.14866 C 2.91113 -2.36388 -0.58012 H 2.66126 -3.40493 -0.73797 C 4.08094 -1.82056 -1.08905 H 4.75387 -2.44798 -1.65742 C 4.41225 -0.46706 -0.87705 H 5.33474 -0.08086 -1.28894 C 3.57952 0.37246 -0.15539 H 3.84949 1.40952 0.00011 C 2.38653 -0.14740 0.37317 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 | 0.95 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 1.43 |
| 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 | 0.64 |
| 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 | 0.48 |
| SCC-DFTB-D | no | -0.25 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.84 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.79 |
| DFT TPSS/6-311++G(3df,3pd) | no | -1.77 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.09 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.23 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1.33 | |
| DFT BH&H/6-311++G(d,p) | no | 0.76 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.27 |