WG_09dipeptide 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)) Structure:
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O 0.39506 2.35394 2.54175 C 0.90194 1.31466 1.85598 O 1.77166 1.41854 1.01958 H 0.83025 3.14297 2.18468 C 0.27676 0.01616 2.29032 H -0.80838 0.09250 2.24066 H 0.54407 -0.15866 3.33477 N 0.73368 -1.03923 1.42296 H 1.49115 -0.78509 0.80348 C -0.13144 -2.00064 1.00648 O -1.22558 -2.19000 1.53068 C 0.32995 -2.83062 -0.18441 H 1.41763 -2.78591 -0.26782 N -0.07760 -4.22566 -0.08962 H -1.05373 -4.22759 0.19380 H 0.41582 -4.66211 0.68157 C -0.27982 -2.22419 -1.46046 H -1.36588 -2.32171 -1.38534 H 0.04307 -2.84588 -2.29560 C 0.09344 -0.79585 -1.67879 C 1.19083 -0.33319 -2.37763 H 1.93956 -0.88781 -2.92022 N 1.22826 1.03941 -2.33494 H 1.94693 1.61193 -2.74087 C 0.16747 1.50114 -1.60176 C -0.20200 2.80501 -1.26762 H 0.37187 3.65891 -1.60414 C -1.33324 2.96531 -0.48046 H -1.65208 3.96125 -0.20350 C -2.08156 1.85352 -0.04305 H -2.95907 2.01769 0.56783 C -1.71708 0.55881 -0.38052 H -2.29519 -0.28684 -0.03008 C -0.57113 0.36509 -1.17197 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 | 0.07 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.02 |
| 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 | -0.24 |
| 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 | -0.1 |
| SCC-DFTB-D | no | 0.37 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.84 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.97 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.53 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.12 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.76 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.52 | |
| DFT BH&H/6-311++G(d,p) | no | 1.25 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.78 |