WGG_11tripeptide Trp-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 Structure:
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O -4.55726 -0.11785 0.01359 C -3.27579 0.24449 0.19290 O -2.92110 1.40147 0.26135 H -5.06527 0.70668 -0.03053 C -2.37888 -0.97513 0.22945 H -2.16607 -1.25505 -0.80228 H -2.93713 -1.78016 0.70264 N -1.14471 -0.75988 0.92613 H -0.29614 -0.54697 0.42502 C -1.17966 -0.64726 2.28095 O -2.22556 -0.71506 2.91333 C 0.15942 -0.46132 2.97546 H 0.13138 -1.06984 3.87867 H 0.25494 0.58091 3.28022 N 1.28882 -0.76649 2.14082 H 1.42928 -1.68311 1.73802 C 2.26315 0.13379 1.86963 O 2.33522 1.25052 2.37102 C 3.24053 -0.32072 0.78619 H 4.23294 -0.34378 1.23855 N 2.91661 -1.66650 0.30685 H 2.28521 -1.60458 -0.48589 H 3.75265 -2.12891 -0.02496 C 3.20416 0.76471 -0.30980 H 3.88189 0.47434 -1.11487 H 3.56844 1.69673 0.11954 C 1.81181 0.95119 -0.82120 C 0.87408 1.81904 -0.28951 H 0.98364 2.50898 0.53093 N -0.31845 1.69291 -0.95435 H -1.20463 2.02451 -0.59519 C -0.20211 0.71270 -1.90264 C -1.14710 0.21282 -2.80444 H -2.15584 0.60532 -2.83519 C -0.73728 -0.78748 -3.67410 H -1.44251 -1.19562 -4.38516 C 0.58854 -1.26735 -3.66171 H 0.87683 -2.03388 -4.36808 C 1.52857 -0.76547 -2.77556 H 2.54874 -1.12936 -2.79798 C 1.13982 0.23018 -1.85848 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 | 0.92 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.76 |
| 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 | 0.45 |
| 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 | 0.37 |
| SCC-DFTB-D | no | 2.16 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 5.86 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | 5.54 |
| DFT TPSS/6-311++G(3df,3pd) | no | 1.45 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.67 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 0.82 | |
| DFT M06-2X/6-311+G(2df,2p) | no | 0.78 | |
| DFT BH&H/6-311++G(d,p) | no | 1.22 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.09 |