WG_08dipeptide 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: 1 h-bond, OH-O Structure:
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O 0.72964 -0.57108 3.57367 C 1.16814 0.56959 3.02977 O 1.78641 1.39430 3.65953 H 0.26660 -1.09903 2.87884 C 0.85614 0.73570 1.54609 H 1.38878 -0.03408 0.98051 H 1.21515 1.71175 1.23895 N -0.56223 0.64639 1.23826 H -1.04207 1.42069 0.79951 C -1.20114 -0.52924 1.16301 O -0.72674 -1.59434 1.58374 C -2.54358 -0.49440 0.45897 H -3.17769 -1.23154 0.95791 N -3.08830 0.86147 0.46116 H -3.88073 0.90929 -0.16836 H -3.44048 1.09338 1.38333 C -2.31568 -0.95873 -0.99546 H -3.26960 -0.88237 -1.52376 H -2.04640 -2.01498 -0.97090 C -1.25348 -0.17584 -1.68995 C -1.39664 1.03180 -2.34064 H -2.28894 1.60005 -2.54556 N -0.16454 1.49834 -2.73194 H -0.00573 2.33558 -3.26434 C 0.80490 0.60387 -2.35109 C 2.19118 0.64445 -2.51666 H 2.67784 1.46991 -3.01973 C 2.92406 -0.41885 -2.01052 H 3.99987 -0.42085 -2.11949 C 2.29240 -1.49769 -1.36022 H 2.89709 -2.31027 -0.98106 C 0.91678 -1.53570 -1.19321 H 0.44787 -2.36064 -0.67373 C 0.14761 -0.46912 -1.69083 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 | 0.53 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.67 |
| 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 | 0.49 |
| 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 | 0.49 |
| SCC-DFTB-D | no | -0.13 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | -1.71 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.35 |
| DFT TPSS/6-311++G(3df,3pd) | no | -0.75 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | -0.31 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | -0.35 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.97 | |
| DFT BH&H/6-311++G(d,p) | no | 0.74 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 0.11 |