WG_14dipeptide Trp-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 Structure:
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O 0.39444 2.33042 2.57271 C 0.89858 1.30331 1.86669 O 1.76525 1.42204 1.02919 H 0.83017 3.12527 2.22950 C 0.27500 -0.00250 2.28092 H -0.81031 0.07490 2.23766 H 0.54605 -0.19570 3.32129 N 0.72858 -1.04054 1.39384 H 1.49527 -0.78992 0.78575 C -0.11904 -2.01868 0.99342 O -1.20588 -2.22554 1.52619 C 0.33807 -2.82725 -0.20710 H 1.42323 -2.74725 -0.30821 N -0.02905 -4.21288 0.03167 H -0.95481 -4.21321 0.44816 H -0.09305 -4.71100 -0.84763 C -0.30850 -2.20894 -1.46921 H -1.39188 -2.29987 -1.36178 H -0.01297 -2.82278 -2.32369 C 0.07375 -0.78540 -1.69886 C 1.17100 -0.32615 -2.40034 H 1.91321 -0.88114 -2.95148 N 1.21755 1.04611 -2.34874 H 1.93624 1.61658 -2.75760 C 0.16452 1.51020 -1.60554 C -0.19307 2.81400 -1.25811 H 0.38342 3.66682 -1.59277 C -1.31519 2.97515 -0.45817 H -1.62476 3.97098 -0.17047 C -2.06606 1.86503 -0.02076 H -2.93481 2.03054 0.60218 C -1.71370 0.57061 -0.37193 H -2.29265 -0.27435 -0.02077 C -0.57823 0.37646 -1.17784 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 | 0.68 |
MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.55 |
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 | 0.41 |
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 | 0.53 |
SCC-DFTB-D | no | 0.12 | |
AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 5.69 |
AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 1.1 |
DFT TPSS/6-311++G(3df,3pd) | no | 2.07 | |
DFT-D TPSS/6-311++G(3df,3pd) | no | 1.53 | |
DFT B3LYP/6-311++G(3df,3pd) | no | 1.31 | |
DFT M06-2X/6-311+G(2df,2p) | no | 0.09 | |
DFT BH&H/6-311++G(d,p) | no | 1.77 | |
DFT-D PBE/6-311++G(3df,3pd) | no | 1.17 |