FGG_444tripeptide 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: 2 h-bond, OH-O, NH-O Structure:
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O 2.261000 -2.612000 1.127000 C 2.571000 -1.683000 0.417000 O 2.497000 -1.750000 -0.916000 H 2.776000 -0.881000 -1.295000 C 3.072000 -0.354000 0.971000 H 4.083000 -0.176000 0.599000 H 3.094000 -0.430000 2.053000 N 2.233000 0.771000 0.601000 H 1.562000 1.171000 1.256000 C 2.247000 1.283000 -0.639000 O 2.917000 0.807000 -1.565000 C 1.371000 2.512000 -0.830000 H 1.573000 2.902000 -1.822000 H 1.630000 3.261000 -0.080000 N -0.042000 2.209000 -0.725000 H -0.663000 2.260000 -1.521000 C -0.655000 2.051000 0.459000 O -0.059000 2.025000 1.542000 C -2.175000 1.935000 0.384000 N -2.628000 1.919000 -1.006000 H -3.533000 2.362000 -1.087000 H -2.744000 0.956000 -1.311000 H -2.540000 2.851000 0.853000 C -2.649000 0.739000 1.233000 H -2.153000 0.796000 2.201000 H -3.724000 0.842000 1.393000 C -2.362000 -0.568000 0.551000 C -3.338000 -1.169000 -0.253000 H -4.322000 -0.720000 -0.315000 C -3.069000 -2.348000 -0.946000 H -3.838000 -2.801000 -1.557000 C -1.815000 -2.943000 -0.841000 H -1.603000 -3.861000 -1.372000 C -0.835000 -2.364000 -0.035000 H 0.133000 -2.834000 0.070000 C -1.108000 -1.182000 0.650000 H -0.350000 -0.745000 1.289000 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 | -1.36 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.22 |
| 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 | -0.89 |
| 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 | -1.29 |
| SCC-DFTB-D | no | -1.42 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -2.44 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -1.42 |
| DFT TPSS/6-311++G(3df,3pd) | no | -2.83 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -2.16 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -2.33 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.35 | |
| DFT BH&H/6-311++G(d,p) | no | -2.54 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -2.47 |