TT1sidechains Thr-Thr, 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 -1.551000000 2.180000000 -3.887000000 C -2.380000000 3.004000000 -2.884000000 C -3.676000000 2.299000000 -2.548000000 O -1.582000000 3.081000000 -1.691000000 H -1.409000000 1.168000000 -3.492000000 H -2.038000000 2.091000000 -4.867000000 H -0.569000000 2.642000000 -4.029000000 H -2.534000000 4.032000000 -3.225000000 H -1.502000000 2.183000000 -1.306000000 H -3.464000000 1.292000000 -2.169000000 H -4.224000000 2.845000000 -1.773000000 H -4.330000000 2.198000000 -3.424000000 C -0.109000000 -0.834000000 -1.286000000 C 0.000000000 0.000000000 0.000000000 C 1.233000000 0.890000000 0.000000000 O -1.169000000 0.844000000 0.000000000 H -0.076000000 -0.177000000 -2.160000000 H 0.724000000 -1.541000000 -1.353000000 H -1.047000000 -1.397000000 -1.299000000 H -0.020000000 -0.656000000 0.882000000 H -1.150000000 1.399000000 0.798000000 H 1.206000000 1.560000000 -0.865000000 H 1.276000000 1.504000000 0.909000000 H 2.155000000 0.297000000 -0.041000000 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 | -6.5 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -5.74 | |
| RI-MP2/aug-cc-pVTZ | yes | -6.28 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -5.93 |
| 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 | -7.53 |
| 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 | -7.32 |
| 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 | -5.27 |
| DFT TPSS/TZVP | no | -4.81 | |
| OPLS-AA/L (Force-field) | no | Force-field | -7.96 |
| AMBER ff03 (Force-field) | no | Force-field | -7.46 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -9.85 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 12 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -1.76 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -4.96 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -1.37 |