II1sidechains Ile-Ile, 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 -6.578000000 1.824000000 2.339000000 H -7.407000000 2.443000000 1.973000000 H -5.685000000 2.122000000 1.781000000 H -6.414000000 2.087000000 3.392000000 C -6.887000000 0.353000000 2.188000000 H -7.850000000 0.135000000 2.671000000 H -7.017000000 0.104000000 1.124000000 C -5.814000000 -0.565000000 2.774000000 C -4.477000000 -0.317000000 2.024000000 H -4.111000000 0.699000000 2.183000000 H -3.697000000 -1.009000000 2.363000000 H -4.617000000 -0.470000000 0.946000000 H -5.670000000 -0.309000000 3.834000000 C -6.244000000 -2.050000000 2.687000000 H -6.405000000 -2.344000000 1.642000000 H -5.478000000 -2.710000000 3.110000000 H -7.179000000 -2.218000000 3.234000000 C -1.443000000 1.678000000 1.269000000 H -2.373000000 2.257000000 1.248000000 H -0.625000000 2.391000000 1.422000000 H -1.480000000 1.024000000 2.149000000 C -1.263000000 0.876000000 0.000000000 H -2.140000000 0.233000000 -0.152000000 H -1.218000000 1.548000000 -0.870000000 C 0.000000000 0.000000000 0.000000000 C 1.253000000 0.869000000 0.000000000 H 1.320000000 1.503000000 0.890000000 H 2.162000000 0.256000000 -0.033000000 H 1.262000000 1.524000000 -0.881000000 H -0.007000000 -0.630000000 0.901000000 C -0.005000000 -0.907000000 -1.242000000 H -0.036000000 -0.301000000 -2.156000000 H 0.894000000 -1.534000000 -1.285000000 H -0.879000000 -1.569000000 -1.247000000 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 | -1.24 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -0.98 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.11 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.8 |
| 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 | -1.39 |
| 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 | -1.47 |
| 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 | -1.01 |
| DFT TPSS/TZVP | no | 0.62 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1.13 |
| AMBER ff03 (Force-field) | no | Force-field | -1.17 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.56 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 1 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.02 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -2.23 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.09 |