VL1sidechains Val-Leu, aliphatic-aliphaticFrom Dataset: SCAI - Representative Amino Acid Side Chain Interactions in Proteins Dataset reference: K. Berka, R. Laskowski, K. E. Riley, P. Hobza, and J. Vondrasek; J Chem Theory Comput 2009, 5 (4), 982-992 Optimization level: DFT TPSS/TZVP (heavy atoms from crystal structure, truncated at Cα atom, hydrogen optimization only, RI (Resolution) Tags: Side Chain Atlas, Structure:
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C -5.363000000 -0.766000000 4.307000000 H -5.905000000 -1.652000000 4.656000000 H -5.668000000 0.078000000 4.933000000 H -4.293000000 -0.938000000 4.473000000 C -5.652000000 -0.505000000 2.807000000 H -5.322000000 -1.387000000 2.238000000 H -6.740000000 -0.439000000 2.660000000 C -5.007000000 0.731000000 2.231000000 C -5.198000000 0.833000000 0.706000000 H -6.266000000 0.871000000 0.459000000 H -4.728000000 1.741000000 0.312000000 H -4.764000000 -0.029000000 0.184000000 H -3.929000000 0.713000000 2.452000000 C -5.622000000 1.998000000 2.864000000 H -5.519000000 2.013000000 3.955000000 H -5.147000000 2.906000000 2.476000000 H -6.691000000 2.051000000 2.625000000 C 0.033000000 -0.891000000 1.271000000 H -0.840000000 -1.553000000 1.326000000 H 0.037000000 -0.262000000 2.169000000 H 0.934000000 -1.515000000 1.292000000 C 0.000000000 0.000000000 0.000000000 C 1.262000000 0.835000000 0.000000000 H 2.157000000 0.203000000 0.026000000 H 1.334000000 1.479000000 -0.887000000 H 1.291000000 1.488000000 0.882000000 H -0.005000000 -0.653000000 -0.884000000 C -1.274000000 0.843000000 0.000000000 H -1.298000000 1.506000000 0.874000000 H -1.344000000 1.472000000 -0.897000000 H -2.165000000 0.208000000 0.035000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS (aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba) | yes | aug-cc-pVDZ to aug-cc-pVTZ extrapolation at RI-MP2 level, CCSD(T) correction in 6-31G*(0,25,0,15) ba | -1.08 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -0.94 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.01 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.81 |
| DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -1.34 |
| RI-DFT-D TPSS/TZVP (counterpoise correction is included in parametrization of empirical dispersion term) | no | counterpoise correction is included in parametrization of empirical dispersion term | -1.33 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev) | no | The ionization potentials were calculated at the PBE0|TZVP level, HOMO calculated at aug-cc-pVDZ lev | -0.97 |
| DFT TPSS/TZVP | no | 0.11 | |
| OPLS-AA/L (Force-field) | no | Force-field | -0.81 |
| AMBER ff03 (Force-field) | no | Force-field | -1.01 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.26 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 0 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.01 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -1.55 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.04 |