FGG_412tripeptide 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, NH-O Structure:
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O 3.437000 0.225000 0.523000 C 2.386000 -0.336000 0.324000 O 1.276000 -0.123000 1.062000 H 1.526000 0.582000 1.682000 C 2.185000 -1.346000 -0.790000 H 2.886000 -2.157000 -0.599000 H 2.482000 -0.860000 -1.717000 N 0.860000 -1.881000 -0.914000 H 0.146000 -1.358000 -1.408000 C 0.434000 -2.811000 -0.014000 O 1.178000 -3.394000 0.761000 C -1.073000 -3.026000 -0.034000 H -1.304000 -3.863000 0.616000 H -1.416000 -3.236000 -1.047000 N -1.761000 -1.842000 0.438000 H -1.890000 -1.668000 1.426000 C -2.030000 -0.804000 -0.373000 O -1.785000 -0.802000 -1.583000 C -2.715000 0.373000 0.320000 N -2.394000 0.357000 1.745000 H -1.462000 0.736000 1.879000 H -3.031000 0.957000 2.254000 H -3.788000 0.178000 0.230000 C -2.419000 1.686000 -0.423000 H -2.711000 1.558000 -1.465000 H -3.055000 2.461000 0.011000 C -0.981000 2.112000 -0.342000 C -0.511000 2.836000 0.761000 H -1.204000 3.129000 1.540000 C 0.827000 3.226000 0.848000 H 1.167000 3.795000 1.704000 C 1.715000 2.906000 -0.176000 H 2.752000 3.202000 -0.112000 C 1.254000 2.202000 -1.288000 H 1.934000 1.969000 -2.097000 C -0.078000 1.801000 -1.366000 H -0.436000 1.255000 -2.228000 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 | 0.31 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.04 |
| 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 | 0.51 |
| 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 | 0.64 |
| SCC-DFTB-D | no | 0.61 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 0.98 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 0.54 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.68 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 0.65 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 2.62 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.65 | |
| DFT BH&H/6-311++G(d,p) | no | 0.61 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.97 |