FGG_470tripeptide 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 -2.447000 0.883000 1.775000 C -2.938000 0.993000 0.676000 O -3.762000 2.004000 0.328000 H -3.856000 2.552000 1.122000 C -2.717000 0.061000 -0.480000 H -2.303000 0.635000 -1.314000 H -3.681000 -0.319000 -0.820000 N -1.847000 -1.008000 -0.082000 H -1.362000 -0.963000 0.808000 C -1.536000 -1.979000 -0.971000 O -2.023000 -2.045000 -2.095000 C -0.512000 -2.983000 -0.459000 H -0.462000 -3.796000 -1.176000 H -0.819000 -3.365000 0.515000 N 0.801000 -2.387000 -0.322000 H 1.518000 -2.495000 -1.025000 C 1.152000 -1.689000 0.771000 O 0.390000 -1.472000 1.717000 C 2.598000 -1.195000 0.775000 N 3.202000 -1.359000 -0.546000 H 2.985000 -0.548000 -1.117000 H 4.209000 -1.398000 -0.467000 H 3.124000 -1.859000 1.465000 C 2.656000 0.233000 1.350000 H 2.164000 0.226000 2.322000 H 3.706000 0.496000 1.498000 C 2.002000 1.231000 0.439000 C 0.641000 1.534000 0.565000 H 0.068000 1.082000 1.364000 C 0.033000 2.430000 -0.311000 H -1.013000 2.681000 -0.189000 C 0.767000 3.026000 -1.337000 H 0.290000 3.720000 -2.015000 C 2.123000 2.739000 -1.467000 H 2.707000 3.211000 -2.246000 C 2.734000 1.853000 -0.580000 H 3.798000 1.661000 -0.663000 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 | 0.47 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.49 |
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 | 0.24 |
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 | 0.1 |
SCC-DFTB-D | no | 0.17 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 3.37 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.78 |
DFT TPSS/6-311++G(3df,3pd) | no | 0.89 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | 1.28 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 0.06 | |
DFT M06-2X/6-311+G(2df,2p) | no | 0.42 | |
DFT BH&H/6-311++G(d,p) | no | 0.83 | |
DFT-D PBE/6-311++G(3df,3pd) | no | 0.78 |