WG_05dipeptide Trp-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 -4.53484 -0.61725 0.05155 C -4.30941 0.51296 0.73050 O -5.19622 1.25928 1.06803 H -3.67335 -1.07561 -0.09970 C -2.84415 0.77503 1.07292 H -2.49951 -0.01690 1.74160 H -2.78920 1.72774 1.58738 N -1.97150 0.81419 -0.08396 H -1.56903 1.67564 -0.42945 C -1.58935 -0.29215 -0.72916 O -2.03683 -1.41947 -0.46252 C -0.56602 -0.08340 -1.83757 H -1.11122 -0.22996 -2.77292 N -0.06059 1.28773 -1.81146 H 0.24338 1.56701 -2.73470 H 0.75536 1.33403 -1.20779 C 0.51002 -1.17432 -1.70776 H 1.17854 -1.10805 -2.56775 H 0.01942 -2.14600 -1.73820 C 1.28143 -1.01382 -0.43973 C 0.94051 -1.52653 0.79699 H 0.11163 -2.16171 1.06312 N 1.85119 -1.11001 1.73723 H 1.83514 -1.36667 2.70872 C 2.80019 -0.32051 1.14147 C 3.91590 0.32333 1.68131 H 4.15607 0.25200 2.73409 C 4.70906 1.05990 0.81486 H 5.58091 1.57116 1.19895 C 4.40384 1.15033 -0.55807 H 5.05091 1.72802 -1.20384 C 3.29694 0.51128 -1.09245 H 3.08230 0.58056 -2.15164 C 2.46702 -0.23888 -0.23913 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 | -0.27 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.53 |
| 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 | -0.37 |
| 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 | -0.98 |
| SCC-DFTB-D | no | 0.27 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -1.02 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.73 |
| DFT TPSS/6-311++G(3df,3pd) | no | -4.09 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.76 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -4.02 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.31 | |
| DFT BH&H/6-311++G(d,p) | no | -0.9 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.43 |