TS1sidechains Thr-Ser, polar-polarFrom 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 -1.298000000 2.042000000 -4.240000000 C -1.938000000 2.938000000 -3.173000000 O -0.939000000 3.450000000 -2.297000000 H -2.052000000 1.654000000 -4.938000000 H -0.558000000 2.613000000 -4.810000000 H -0.793000000 1.188000000 -3.777000000 H -2.411000000 3.807000000 -3.644000000 H -2.713000000 2.392000000 -2.617000000 H -0.808000000 2.784000000 -1.600000000 C -0.036000000 -0.876000000 -1.262000000 C 0.000000000 0.000000000 0.000000000 C 1.223000000 0.911000000 0.000000000 O -1.153000000 0.859000000 0.000000000 H -0.024000000 -0.247000000 -2.157000000 H 0.845000000 -1.525000000 -1.281000000 H -0.934000000 -1.500000000 -1.282000000 H -0.013000000 -0.644000000 0.892000000 H -1.161000000 1.344000000 0.841000000 H 1.202000000 1.557000000 -0.884000000 H 1.236000000 1.552000000 0.891000000 H 2.162000000 0.343000000 -0.010000000 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 | -4.5 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -4.12 | |
| RI-MP2/aug-cc-pVTZ | yes | -4.3 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -3.99 |
| 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 | -5.47 |
| 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 | -5.41 |
| 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 | -4.05 |
| DFT TPSS/TZVP | no | -3.36 | |
| OPLS-AA/L (Force-field) | no | Force-field | -4.38 |
| AMBER ff03 (Force-field) | no | Force-field | -4.17 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -3.52 |
| 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 | -0.5 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -2.71 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.25 |