FGG_691tripeptide Phe-Gly-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, NH-O Structure:
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O 2.772000 -1.458000 0.254000 C 3.803000 -1.029000 -0.208000 O 4.964000 -1.718000 -0.212000 H 4.772000 -2.562000 0.223000 C 3.980000 0.322000 -0.871000 H 4.274000 0.161000 -1.907000 H 4.791000 0.842000 -0.367000 N 2.784000 1.111000 -0.800000 H 1.983000 0.812000 -1.350000 C 2.471000 1.681000 0.401000 O 3.272000 1.831000 1.313000 C 1.003000 2.064000 0.519000 H 0.642000 2.520000 -0.401000 H 0.887000 2.754000 1.349000 N 0.220000 0.870000 0.774000 H 0.120000 0.494000 1.708000 C -0.085000 0.009000 -0.211000 O 0.135000 0.226000 -1.408000 C -0.708000 -1.302000 0.258000 N -1.025000 -1.250000 1.683000 H -1.005000 -2.180000 2.079000 H -1.967000 -0.894000 1.810000 H 0.091000 -2.034000 0.120000 C -1.886000 -1.673000 -0.661000 H -1.538000 -1.619000 -1.692000 H -2.177000 -2.703000 -0.449000 C -3.056000 -0.758000 -0.445000 C -4.094000 -1.118000 0.421000 H -4.080000 -2.098000 0.884000 C -5.152000 -0.247000 0.677000 H -5.948000 -0.547000 1.346000 C -5.185000 1.004000 0.067000 H -6.005000 1.682000 0.260000 C -4.160000 1.373000 -0.804000 H -4.185000 2.339000 -1.289000 C -3.104000 0.502000 -1.057000 H -2.309000 0.788000 -1.734000 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 | 0.31 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.81 |
| 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 | 0.04 |
| 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 | -0.08 |
| SCC-DFTB-D | no | 0.96 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 4.38 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 4.03 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.97 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.43 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -1.54 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.77 | |
| DFT BH&H/6-311++G(d,p) | no | 1.13 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.99 |