GGF_07tripeptide Gly-Gly-Phe, 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, NH-O Structure:
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O 4.09057 1.44017 0.64458 C 3.44083 0.44648 0.41037 O 3.91523 -0.80338 0.57454 H 4.82714 -0.68585 0.88365 C 2.01918 0.48234 -0.12035 H 2.11357 0.73196 -1.17963 N 1.34054 -0.78052 -0.06265 H 0.93571 -1.09533 0.81708 C 0.89002 -1.39090 -1.18679 O 1.17134 -1.04346 -2.32873 C -0.05484 -2.54741 -0.88554 H 0.39776 -3.21855 -0.15494 H -0.23970 -3.08240 -1.81110 N -1.31411 -2.06537 -0.35434 H -2.13098 -1.94255 -0.93785 C -1.46941 -1.70060 0.92913 O -0.56873 -1.73054 1.77407 C -2.87512 -1.25499 1.28889 H -2.76600 -0.39657 1.95431 H -3.31377 -2.06437 1.87277 N -3.69312 -1.01004 0.10512 H -3.56201 -0.05307 -0.20336 H -4.67361 -1.12138 0.32216 C 1.23276 1.57023 0.61698 H 1.22713 1.33686 1.68442 H 1.77267 2.51151 0.50639 C -0.18793 1.71753 0.14005 C -1.18963 2.04745 1.05866 H -0.93623 2.12984 2.10851 C -2.49790 2.28831 0.64271 H -3.25209 2.56299 1.36854 C -2.82875 2.18515 -0.70865 H -3.83860 2.38916 -1.04031 C -1.84642 1.82127 -1.62938 H -2.09432 1.72485 -2.67784 C -0.53736 1.59182 -1.20926 H 0.20509 1.30644 -1.94251 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 | 0.51 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.65 |
| 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 | 0.36 |
| 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 | 0.45 |
| SCC-DFTB-D | no | -0.84 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.07 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.97 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.23 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.19 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.29 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.83 | |
| DFT BH&H/6-311++G(d,p) | no | 0.47 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.16 |