FGG_380tripeptide 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 -2.543000 -2.593000 0.779000 C -2.741000 -1.438000 0.481000 O -3.262000 -0.560000 1.343000 H -3.401000 0.299000 0.875000 C -2.440000 -0.887000 -0.911000 H -3.392000 -0.653000 -1.393000 H -1.937000 -1.666000 -1.473000 N -1.600000 0.298000 -0.920000 H -0.655000 0.254000 -1.293000 C -2.067000 1.500000 -0.550000 O -3.201000 1.674000 -0.081000 C -1.101000 2.660000 -0.736000 H -1.602000 3.555000 -0.383000 H -0.870000 2.764000 -1.798000 N 0.138000 2.483000 -0.009000 H 0.339000 3.003000 0.833000 C 1.144000 1.732000 -0.500000 O 1.054000 1.083000 -1.545000 C 2.383000 1.683000 0.375000 N 2.486000 2.897000 1.185000 H 2.852000 3.664000 0.632000 H 3.139000 2.749000 1.944000 H 3.224000 1.519000 -0.304000 C 2.273000 0.478000 1.325000 H 3.200000 0.437000 1.906000 H 1.458000 0.672000 2.025000 C 2.050000 -0.825000 0.616000 C 3.060000 -1.384000 -0.172000 H 4.019000 -0.885000 -0.246000 C 2.849000 -2.574000 -0.861000 H 3.640000 -2.993000 -1.467000 C 1.620000 -3.225000 -0.765000 H 1.456000 -4.154000 -1.295000 C 0.607000 -2.686000 0.026000 H -0.346000 -3.187000 0.127000 C 0.825000 -1.489000 0.709000 H 0.040000 -1.078000 1.333000 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 | 0.72 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.74 |
| 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 | 0.92 |
| 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 | 0.84 |
| SCC-DFTB-D | no | 0.03 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -4.66 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -4.02 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.03 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.09 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.1 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1.22 | |
| DFT BH&H/6-311++G(d,p) | no | 0.7 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.02 |