FGG_55tripeptide 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, 2 h-bond, OH-O, NH-O Structure:
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O -3.065000 0.117000 -2.327000 C -3.029000 -0.032000 -1.129000 O -3.155000 0.992000 -0.274000 H -2.990000 0.658000 0.642000 C -2.846000 -1.396000 -0.469000 H -2.855000 -2.147000 -1.251000 H -3.677000 -1.574000 0.217000 N -1.595000 -1.507000 0.261000 H -0.848000 -2.111000 -0.072000 C -1.402000 -0.890000 1.437000 O -2.229000 -0.122000 1.947000 C -0.085000 -1.219000 2.128000 H -0.040000 -2.292000 2.315000 H -0.075000 -0.686000 3.073000 N 1.090000 -0.845000 1.364000 H 1.478000 0.078000 1.493000 C 1.524000 -1.574000 0.311000 O 0.952000 -2.605000 -0.059000 C 2.756000 -1.048000 -0.420000 N 3.482000 -2.091000 -1.123000 H 2.807000 -2.631000 -1.655000 H 3.863000 -2.746000 -0.450000 H 3.429000 -0.586000 0.305000 C 2.321000 0.033000 -1.427000 H 3.220000 0.330000 -1.968000 H 1.634000 -0.418000 -2.147000 C 1.675000 1.208000 -0.752000 C 2.433000 2.027000 0.094000 H 3.500000 1.859000 0.183000 C 1.834000 3.059000 0.815000 H 2.435000 3.683000 1.463000 C 0.465000 3.291000 0.690000 H -0.003000 4.091000 1.247000 C -0.297000 2.499000 -0.168000 H -1.357000 2.673000 -0.283000 C 0.307000 1.462000 -0.879000 H -0.292000 0.849000 -1.543000 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 | 0.99 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 1.07 |
| 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 | 1.25 |
| 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 | 1.28 |
| SCC-DFTB-D | no | -0.55 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.75 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -3.73 |
| DFT TPSS/6-311++G(3df,3pd) | no | 0.22 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.09 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.8 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1.75 | |
| DFT BH&H/6-311++G(d,p) | no | 1.58 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0 |