WG_15dipeptide 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: P26 Structure:
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O -2.71118 0.86135 0.39915 C -2.18688 0.29275 -0.53102 O -1.49440 0.91617 -1.50557 H -1.33704 1.83351 -1.21734 C -2.20083 -1.20082 -0.77450 H -2.85275 -1.41046 -1.62424 H -2.58635 -1.70399 0.10653 N -0.85859 -1.67883 -1.02123 H -0.25172 -1.12858 -1.61557 C -0.21844 -2.45605 -0.11089 O -0.76240 -3.04102 0.81811 C 1.29187 -2.50435 -0.29318 H 1.59501 -3.54148 -0.12440 N 1.69731 -1.98103 -1.59699 H 2.70480 -1.87639 -1.61709 H 1.46724 -2.64743 -2.32599 C 1.89523 -1.64226 0.83737 H 2.94895 -1.46205 0.60602 H 1.86421 -2.23818 1.74909 C 1.16913 -0.36099 1.08930 C 0.27935 -0.17584 2.12902 H -0.02163 -0.87477 2.89225 N -0.23875 1.09302 2.08683 H -1.03338 1.40334 2.61959 C 0.26030 1.74557 0.99251 C -0.03683 3.01708 0.49578 H -0.74214 3.66637 0.99798 C 0.60297 3.41168 -0.67278 H 0.39987 4.39059 -1.08592 C 1.52225 2.56088 -1.32127 H 2.00458 2.90253 -2.22694 C 1.81254 1.29957 -0.82602 H 2.49627 0.64961 -1.35305 C 1.16870 0.86012 0.34346 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 | 0.88 |
| 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 | 0.79 |
| 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 | 1.32 |
| SCC-DFTB-D | no | 0.87 | |
| 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 | 0.88 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.92 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.26 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 2.84 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.43 | |
| DFT BH&H/6-311++G(d,p) | no | 0.95 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.84 |