LL1sidechains Leu-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 -2.075000000 -2.672000000 -4.117000000 C -2.743000000 -1.422000000 -4.703000000 C -2.224000000 -0.097000000 -4.044000000 C -0.733000000 0.174000000 -4.262000000 C -3.080000000 1.072000000 -4.435000000 H -2.501000000 -3.587000000 -4.540000000 H -2.213000000 -2.711000000 -3.029000000 H -0.998000000 -2.687000000 -4.320000000 H -0.503000000 0.295000000 -5.329000000 H -0.432000000 1.097000000 -3.752000000 H -0.109000000 -0.638000000 -3.874000000 H -4.136000000 0.888000000 -4.203000000 H -2.779000000 1.986000000 -3.909000000 H -3.013000000 1.280000000 -5.512000000 H -2.359000000 -0.244000000 -2.960000000 H -3.828000000 -1.475000000 -4.546000000 H -2.579000000 -1.378000000 -5.789000000 C 1.141000000 -1.914000000 1.277000000 C -0.032000000 -0.921000000 1.228000000 C 0.000000000 0.000000000 0.000000000 C -1.241000000 0.877000000 0.000000000 C 1.295000000 0.915000000 0.000000000 H 1.061000000 -2.578000000 2.146000000 H 2.104000000 -1.399000000 1.344000000 H 1.157000000 -2.543000000 0.379000000 H -1.267000000 1.511000000 0.896000000 H -1.275000000 1.539000000 -0.874000000 H -2.158000000 0.273000000 -0.003000000 H 2.211000000 0.321000000 -0.070000000 H 1.272000000 1.604000000 -0.851000000 H 1.332000000 1.507000000 0.923000000 H 0.017000000 -0.617000000 -0.909000000 H -0.032000000 -0.302000000 2.137000000 H -0.979000000 -1.478000000 1.230000000 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 | -1.62 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -1.54 | |
| RI-MP2/aug-cc-pVTZ | yes | -1.6 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -1.36 |
| 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 | -1.93 |
| 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 | -1.96 |
| 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 | -1.52 |
| DFT TPSS/TZVP | no | 0 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1.4 |
| AMBER ff03 (Force-field) | no | Force-field | -1.56 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.21 |
| 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 | -1.98 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.03 |