FGG_114tripeptide 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: 1 h-bond, NH-O Structure:
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O 3.784000 1.428000 -0.288000 C 3.373000 0.316000 -0.054000 O 3.709000 -0.743000 -0.797000 H 3.297000 -1.549000 -0.404000 C 2.449000 0.007000 1.121000 H 2.226000 0.936000 1.633000 H 2.973000 -0.667000 1.802000 N 1.200000 -0.623000 0.734000 H 0.377000 -0.051000 0.603000 C 1.159000 -1.921000 0.393000 O 2.172000 -2.629000 0.337000 C -0.195000 -2.514000 0.069000 H -0.232000 -3.486000 0.561000 H -0.243000 -2.687000 -1.006000 N -1.315000 -1.684000 0.416000 H -1.487000 -1.375000 1.363000 C -2.248000 -1.318000 -0.499000 O -2.210000 -1.617000 -1.686000 C -3.354000 -0.430000 0.057000 N -3.332000 -0.401000 1.521000 H -3.816000 -1.212000 1.889000 H -3.846000 0.405000 1.856000 H -4.289000 -0.822000 -0.352000 C -3.153000 0.978000 -0.526000 H -3.358000 0.914000 -1.594000 H -3.904000 1.640000 -0.087000 C -1.775000 1.542000 -0.320000 C -0.814000 1.426000 -1.332000 H -1.075000 0.914000 -2.250000 C 0.462000 1.965000 -1.171000 H 1.195000 1.872000 -1.961000 C 0.798000 2.630000 0.008000 H 1.789000 3.045000 0.125000 C -0.147000 2.737000 1.029000 H 0.103000 3.253000 1.947000 C -1.421000 2.195000 0.866000 H -2.152000 2.300000 1.658000 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 | -0.02 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.75 |
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 | 0.09 |
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 | 0.07 |
SCC-DFTB-D | no | 0.79 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.74 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.87 |
DFT TPSS/6-311++G(3df,3pd) | no | 0.94 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | -0.77 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 1.65 | |
DFT M06-2X/6-311+G(2df,2p) | no | -0.55 | |
DFT BH&H/6-311++G(d,p) | no | -0.37 | |
DFT-D PBE/6-311++G(3df,3pd) | no | -0.08 |