FGG_357tripeptide 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: P26, 1 h-bond, OH-O Structure:
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O -3.542000 1.728000 0.307000 C -3.284000 0.574000 0.058000 O -3.757000 -0.441000 0.787000 H -3.443000 -1.290000 0.394000 C -2.406000 0.162000 -1.121000 H -2.065000 1.061000 -1.621000 H -3.009000 -0.433000 -1.809000 N -1.246000 -0.624000 -0.738000 H -0.355000 -0.166000 -0.618000 C -1.357000 -1.918000 -0.396000 O -2.445000 -2.503000 -0.332000 C -0.070000 -2.652000 -0.073000 H -0.129000 -3.626000 -0.558000 H -0.040000 -2.816000 1.004000 N 1.123000 -1.939000 -0.436000 H 1.436000 -1.861000 -1.394000 C 2.011000 -1.501000 0.493000 O 1.881000 -1.658000 1.700000 C 3.187000 -0.720000 -0.093000 N 3.099000 -0.642000 -1.551000 H 2.594000 0.196000 -1.819000 H 4.024000 -0.566000 -1.954000 H 4.083000 -1.284000 0.167000 C 3.244000 0.648000 0.620000 H 3.385000 0.469000 1.685000 H 4.110000 1.194000 0.243000 C 1.984000 1.435000 0.391000 C 0.901000 1.312000 1.273000 H 1.002000 0.679000 2.145000 C -0.293000 1.990000 1.035000 H -1.120000 1.893000 1.726000 C -0.431000 2.798000 -0.094000 H -1.366000 3.311000 -0.272000 C 0.642000 2.939000 -0.972000 H 0.555000 3.582000 -1.838000 C 1.841000 2.266000 -0.727000 H 2.684000 2.416000 -1.392000 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 | -0.87 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -1.57 |
| 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 | -0.61 |
| 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 | -0.82 |
| SCC-DFTB-D | no | 0.11 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 3.61 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 3.8 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.28 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -1.52 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.57 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.95 | |
| DFT BH&H/6-311++G(d,p) | no | -1.8 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -1.29 |