FGG_215tripeptide 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, 2 h-bond, OH-O, NH-O Structure:
37
O 3.045000 -2.140000 0.347000 C 2.938000 -0.975000 0.040000 O 3.107000 -0.546000 -1.212000 H 3.057000 0.441000 -1.218000 C 2.648000 0.113000 1.073000 H 3.556000 0.710000 1.190000 H 2.428000 -0.379000 2.015000 N 1.542000 0.998000 0.747000 H 0.699000 0.998000 1.313000 C 1.653000 1.952000 -0.189000 O 2.638000 2.061000 -0.932000 C 0.477000 2.912000 -0.283000 H 0.690000 3.604000 -1.091000 H 0.391000 3.461000 0.656000 N -0.779000 2.244000 -0.545000 H -1.200000 2.235000 -1.464000 C -1.510000 1.683000 0.434000 O -1.132000 1.622000 1.609000 C -2.861000 1.137000 -0.017000 N -2.916000 1.083000 -1.477000 H -3.878000 1.061000 -1.789000 H -2.486000 0.219000 -1.794000 H -3.597000 1.875000 0.314000 C -3.157000 -0.194000 0.702000 H -3.157000 -0.010000 1.776000 H -4.159000 -0.513000 0.411000 C -2.146000 -1.248000 0.357000 C -2.260000 -2.008000 -0.814000 H -3.146000 -1.908000 -1.431000 C -1.265000 -2.915000 -1.179000 H -1.368000 -3.487000 -2.091000 C -0.147000 -3.088000 -0.367000 H 0.639000 -3.774000 -0.650000 C -0.046000 -2.374000 0.826000 H 0.810000 -2.532000 1.466000 C -1.032000 -1.459000 1.180000 H -0.955000 -0.901000 2.104000 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 | -0.76 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | -0.77 |
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 | -0.29 |
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 | -0.59 |
SCC-DFTB-D | no | -1.09 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -3.28 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -2.44 |
DFT TPSS/6-311++G(3df,3pd) | no | -1.25 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | -1.26 | |
DFT B3LYP/6-311++G(3df,3pd) | no | -0.73 | |
DFT M06-2X/6-311+G(2df,2p) | no | -0.06 | |
DFT BH&H/6-311++G(d,p) | no | -1.49 | |
DFT-D PBE/6-311++G(3df,3pd) | no | -1.23 |