FGG_224tripeptide 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 3.265000 -1.219000 1.576000 C 3.119000 -0.448000 0.655000 O 3.192000 -0.839000 -0.620000 H 2.963000 -0.071000 -1.200000 C 2.850000 1.038000 0.863000 H 3.638000 1.611000 0.370000 H 2.875000 1.233000 1.929000 N 1.561000 1.466000 0.349000 H 0.813000 1.756000 0.979000 C 1.335000 1.600000 -0.964000 O 2.155000 1.278000 -1.836000 C 0.002000 2.238000 -1.332000 H -0.044000 2.273000 -2.415000 H -0.008000 3.256000 -0.939000 N -1.167000 1.542000 -0.837000 H -1.755000 0.999000 -1.455000 C -1.581000 1.622000 0.439000 O -0.938000 2.182000 1.335000 C -2.910000 0.948000 0.730000 N -3.684000 0.789000 -0.499000 H -4.068000 1.684000 -0.783000 H -4.477000 0.182000 -0.325000 H -3.395000 1.579000 1.480000 C -2.643000 -0.421000 1.381000 H -2.182000 -0.236000 2.352000 H -3.612000 -0.892000 1.567000 C -1.763000 -1.327000 0.568000 C -0.420000 -1.504000 0.921000 H -0.030000 -1.007000 1.801000 C 0.416000 -2.331000 0.172000 H 1.443000 -2.473000 0.474000 C -0.081000 -2.979000 -0.957000 H 0.568000 -3.616000 -1.542000 C -1.417000 -2.816000 -1.318000 H -1.813000 -3.330000 -2.184000 C -2.252000 -2.002000 -0.556000 H -3.292000 -1.897000 -0.835000 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 | 0.38 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.33 |
| 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 | 0.66 |
| 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 | 0.72 |
| SCC-DFTB-D | no | -1.01 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -4.58 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -3.8 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.12 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.62 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.19 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 1 | |
| DFT BH&H/6-311++G(d,p) | no | 0.28 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | -0.43 |