GGF_11tripeptide 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, OH-O Structure:
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O -0.56432 3.55591 -0.95794 C 0.46913 2.99076 -0.33098 O 1.61544 3.26017 -0.60745 H -1.41089 3.22499 -0.56711 C 0.07278 2.01678 0.78702 H -0.51072 2.60455 1.50213 N -0.79167 0.95926 0.29364 H -0.39679 0.03651 0.17757 C -2.09070 1.12797 0.01672 O -2.65484 2.22906 0.04556 C -2.85750 -0.13622 -0.32669 H -3.53196 0.10437 -1.14481 H -3.45265 -0.39591 0.54950 N -2.03014 -1.26388 -0.66302 H -1.72039 -1.44357 -1.60863 C -1.72725 -2.23272 0.24133 O -2.03394 -2.18134 1.42539 C -0.98387 -3.41520 -0.36082 H -1.73013 -4.19381 -0.52215 H -0.30009 -3.77894 0.40672 N -0.36331 -3.07762 -1.63852 H 0.54681 -2.65929 -1.47880 H -0.20949 -3.91126 -2.18779 C 1.28188 1.40081 1.49623 H 2.04101 2.17664 1.57982 H 0.97279 1.11470 2.50143 C 1.84250 0.18780 0.80054 C 2.63077 0.29879 -0.35241 H 2.84537 1.28157 -0.74861 C 3.13683 -0.84076 -0.97333 H 3.75066 -0.73789 -1.85799 C 2.87572 -2.10738 -0.44862 H 3.29569 -2.98793 -0.91652 C 2.08928 -2.22906 0.69595 H 1.89921 -3.20324 1.12626 C 1.56490 -1.08889 1.30573 H 0.95454 -1.19012 2.19536 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 | -0.61 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.54 |
| 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 | -0.4 |
| 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 | -0.87 |
| SCC-DFTB-D | no | -0.03 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.23 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.01 |
| DFT TPSS/6-311++G(3df,3pd) | no | -2.34 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -1.45 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.96 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.33 | |
| DFT BH&H/6-311++G(d,p) | no | -2.09 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.81 |