VV1sidechains Val-Val, 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 0.436000000 1.619000000 5.114000000 H 1.104000000 1.263000000 5.907000000 H 0.425000000 0.860000000 4.322000000 H -0.576000000 1.683000000 5.530000000 C 0.903000000 2.970000000 4.558000000 C -0.063000000 3.477000000 3.495000000 H -1.080000000 3.567000000 3.894000000 H 0.238000000 4.461000000 3.116000000 H -0.101000000 2.791000000 2.640000000 H 0.898000000 3.691000000 5.389000000 C 2.325000000 2.848000000 4.050000000 H 2.389000000 2.122000000 3.228000000 H 2.706000000 3.805000000 3.672000000 H 3.002000000 2.510000000 4.844000000 C -0.035000000 -0.946000000 1.208000000 H -0.925000000 -1.586000000 1.183000000 H -0.059000000 -0.375000000 2.144000000 H 0.847000000 -1.597000000 1.237000000 C 0.000000000 0.000000000 0.000000000 C 1.266000000 0.861000000 0.000000000 H 2.170000000 0.241000000 0.003000000 H 1.305000000 1.508000000 -0.884000000 H 1.299000000 1.506000000 0.887000000 H 0.004000000 -0.613000000 -0.913000000 C -1.259000000 0.856000000 0.000000000 H -1.308000000 1.478000000 0.903000000 H -1.293000000 1.528000000 -0.867000000 H -2.163000000 0.235000000 -0.025000000 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 | -1.39 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -1.14 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.28 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -0.96 |
| 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 | -1.79 |
| 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 | -1.83 |
| 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 | -1.18 |
| DFT TPSS/TZVP | no | 0.44 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1.36 |
| AMBER ff03 (Force-field) | no | Force-field | -1.4 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.47 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 2 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.05 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -2.53 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.12 |