WG_13dipeptide 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)) Structure:
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O -2.44506 -0.58138 -2.41105 C -1.83022 -0.94021 -1.27007 O -0.94466 -1.76418 -1.21200 H -1.99060 -1.06533 -3.11741 C -2.41827 -0.22610 -0.08082 H -3.45870 -0.54200 0.02394 H -2.41998 0.84920 -0.25069 N -1.63067 -0.52850 1.08430 H -1.02631 -1.33169 0.99536 C -1.23227 0.46596 1.92218 O -1.72568 1.58917 1.91194 C -0.09134 0.11406 2.87322 H -0.35303 0.57376 3.82677 N 0.20211 -1.29148 3.09521 H -0.63536 -1.81719 3.30969 H 0.62831 -1.69636 2.26865 C 1.18057 0.80947 2.34895 H 1.96264 0.66563 3.09514 H 0.97787 1.87718 2.26783 C 1.61679 0.25998 1.03056 C 2.49804 -0.78557 0.82703 H 3.07345 -1.34251 1.54929 N 2.61025 -1.04729 -0.51716 H 3.18740 -1.76325 -0.92153 C 1.80592 -0.18649 -1.21764 C 1.58201 -0.07469 -2.59088 H 2.07831 -0.72473 -3.29979 C 0.69482 0.90423 -3.01386 H 0.50211 1.02601 -4.07150 C 0.05109 1.75382 -2.09144 H -0.63120 2.50850 -2.45924 C 0.27513 1.64286 -0.72755 H -0.22913 2.29741 -0.02830 C 1.16388 0.65459 -0.26880 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 | 0.5 |
| MP2/CBS (cc-pVTZ to cc-pVQZ extrapolation) | no | cc-pVTZ to cc-pVQZ extrapolation | 0.05 |
| 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 | 0.39 |
| 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 | 0.44 |
| SCC-DFTB-D | no | 0.62 | |
| AMBER ff99 (HF/6-31G* RESP charges) | no | HF/6-31G* RESP charges | 1.05 |
| AMBER ff99 (B3LYP/cc-pVTZ RESP charges) | no | B3LYP/cc-pVTZ RESP charges | -0.97 |
| DFT TPSS/6-311++G(3df,3pd) | no | 2.4 | |
| DFT-D TPSS/6-311++G(3df,3pd) | no | 1.31 | |
| DFT B3LYP/6-311++G(3df,3pd) | no | 2.11 | |
| DFT M06-2X/6-311+G(2df,2p) | no | -0.28 | |
| DFT BH&H/6-311++G(d,p) | no | 1.2 | |
| DFT-D PBE/6-311++G(3df,3pd) | no | 1.35 |