WG_06dipeptide 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, 1 h-bond, OH-O Structure:
34
O -1.87571 2.28771 -0.57870 C -0.94129 2.42361 0.36930 O -0.01044 3.18770 0.24946 H -2.46669 1.53558 -0.32830 C -1.14244 1.54267 1.60044 H -2.14407 1.70219 2.00059 H -0.40486 1.82705 2.34284 N -0.98186 0.12779 1.30756 H -0.06966 -0.28662 1.43491 C -1.88066 -0.55483 0.57496 O -2.92843 -0.03859 0.15895 C -1.52627 -1.98748 0.23258 H -0.78609 -2.34628 0.94950 N -2.73189 -2.78926 0.35992 H -2.59904 -3.68046 -0.10260 H -3.48061 -2.30720 -0.12647 C -0.88249 -1.98273 -1.17882 H -1.66598 -1.74385 -1.90098 H -0.53052 -2.99589 -1.38995 C 0.21115 -0.97393 -1.25713 C 0.12920 0.25399 -1.87952 H -0.64029 0.64206 -2.52595 N 1.20681 1.03055 -1.53247 H 1.26862 2.02040 -1.70840 C 1.98567 0.34655 -0.63708 C 3.13832 0.74074 0.04625 H 3.56608 1.72452 -0.09332 C 3.70655 -0.17333 0.92127 H 4.59693 0.10109 1.47001 C 3.14825 -1.45399 1.10777 H 3.62558 -2.14242 1.79180 C 2.00440 -1.84591 0.42846 H 1.59510 -2.83842 0.57208 C 1.39767 -0.93806 -0.45932 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 | -0.21 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.12 |
| 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 | 0.02 |
| 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 | 0.17 |
| SCC-DFTB-D | no | -0.95 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.83 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.7 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.25 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.7 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.22 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.17 | |
| DFT BH&H/6-311++G(d,p) | no | -0.12 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.28 |