FF1sidechains Phe-Phe, aromatic-aromaticFrom 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 -0.465000000 -1.371000000 4.832000000 H -0.174000000 -2.337000000 5.261000000 H -0.194000000 -1.374000000 3.770000000 H -1.555000000 -1.284000000 4.898000000 C 0.225000000 -0.220000000 5.571000000 H -0.038000000 -0.271000000 6.635000000 H 1.312000000 -0.363000000 5.512000000 C -0.123000000 1.143000000 5.038000000 C 0.629000000 1.717000000 4.015000000 H 1.481000000 1.177000000 3.607000000 C 0.308000000 2.978000000 3.512000000 H 0.907000000 3.411000000 2.718000000 C -0.778000000 3.677000000 4.032000000 H -1.030000000 4.663000000 3.646000000 C -1.535000000 3.113000000 5.053000000 H -2.384000000 3.653000000 5.467000000 C -1.206000000 1.850000000 5.549000000 H -1.803000000 1.415000000 6.349000000 C -0.511000000 -2.087000000 -1.348000000 H -0.491000000 -3.183000000 -1.323000000 H 0.103000000 -1.753000000 -2.193000000 H -1.542000000 -1.774000000 -1.544000000 C 0.002000000 -1.503000000 -0.031000000 H -0.622000000 -1.884000000 0.789000000 H 1.018000000 -1.868000000 0.159000000 C 0.000000000 0.000000000 0.000000000 C -1.200000000 0.708000000 0.000000000 H -2.145000000 0.168000000 0.009000000 C -1.205000000 2.103000000 -0.002000000 H -2.148000000 2.643000000 0.005000000 C 0.001000000 2.800000000 -0.003000000 H 0.001000000 3.888000000 -0.006000000 C 1.202000000 2.102000000 -0.002000000 H 2.147000000 2.641000000 -0.005000000 C 1.197000000 0.707000000 0.000000000 H 2.140000000 0.163000000 -0.001000000 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 | -2.33 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -2.85 | |
| RI-MP2/aug-cc-pVTZ | yes | -3.04 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -2.19 |
| 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 | -2.07 |
| 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 | -2.15 |
| 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 | -2.01 |
| DFT TPSS/TZVP | no | 1.11 | |
| OPLS-AA/L (Force-field) | no | Force-field | -1.97 |
| AMBER ff03 (Force-field) | no | Force-field | -2.26 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -0.65 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 3 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -0.13 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -4.08 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -0.26 |