WG_11dipeptide 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 1.48588 -0.45255 -1.36612 C 2.48674 0.11691 -0.66551 O 3.39322 -0.49754 -0.15595 H 1.56085 -1.41224 -1.22189 C 2.36094 1.63012 -0.62970 H 2.90468 2.03149 -1.48435 H 2.84852 1.96552 0.28120 N 1.00514 2.10619 -0.64944 H 0.49200 2.23847 -1.50752 C 0.27409 2.14685 0.48581 O 0.74137 1.95764 1.60599 C -1.20821 2.45593 0.28637 H -1.37330 3.42563 0.75896 N -1.54519 2.56756 -1.13128 H -2.32540 3.19886 -1.25704 H -1.84511 1.65550 -1.46606 C -2.03856 1.39815 1.04951 H -3.07723 1.73445 1.06991 H -1.67780 1.35631 2.07656 C -1.94946 0.05660 0.40160 C -2.77898 -0.41391 -0.60071 H -3.67761 0.02370 -1.00608 N -2.33734 -1.63825 -1.04012 H -2.78629 -2.19898 -1.74245 C -1.21427 -1.99328 -0.33698 C -0.40209 -3.12442 -0.44865 H -0.61501 -3.90666 -1.16609 C 0.68743 -3.21275 0.40874 H 1.33743 -4.07576 0.35466 C 0.95226 -2.20395 1.35763 H 1.81266 -2.30455 2.00414 C 0.15226 -1.07727 1.45833 H 0.38576 -0.29395 2.16545 C -0.94690 -0.94940 0.59090 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 | 0.49 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.28 |
| 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 | 0.43 |
| 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 | 0.43 |
| SCC-DFTB-D | no | 2 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.96 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.47 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.23 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.15 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.87 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.31 | |
| DFT BH&H/6-311++G(d,p) | no | -0.09 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.86 |