QN1sidechains Asn-Gln, 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 0.139000000 1.710000000 5.044000000 H 0.393000000 1.520000000 6.093000000 H -0.952000000 1.698000000 4.955000000 H 0.538000000 0.881000000 4.446000000 C 0.712000000 3.059000000 4.582000000 H 0.301000000 3.857000000 5.213000000 H 1.801000000 3.070000000 4.723000000 C 0.404000000 3.401000000 3.123000000 H 0.819000000 4.387000000 2.884000000 H 0.888000000 2.666000000 2.464000000 C -1.090000000 3.472000000 2.844000000 N -1.565000000 2.634000000 1.925000000 H -2.556000000 2.693000000 1.719000000 H -1.043000000 1.976000000 1.352000000 O -1.810000000 4.273000000 3.449000000 C -1.248000000 -2.184000000 0.419000000 H -1.147000000 -3.274000000 0.387000000 H -1.512000000 -1.889000000 1.438000000 H -2.067000000 -1.884000000 -0.239000000 C 0.067000000 -1.522000000 -0.018000000 H 0.895000000 -1.857000000 0.622000000 H 0.325000000 -1.833000000 -1.040000000 C 0.000000000 0.000000000 0.000000000 N 1.166000000 0.639000000 0.000000000 H 1.188000000 1.647000000 -0.104000000 H 2.049000000 0.146000000 -0.022000000 O -1.080000000 0.592000000 0.000000000 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 | -7.37 |
| RI-MP2/aug-cc-pVDZ ( ) | yes | -6.41 | |
| RI-MP2/aug-cc-pVTZ | yes | -6.92 | |
| SCS(MI)-MP2/cc-pVTZ (SCS scaling factors: cPS = 1,75, cAS = 0,17) | yes | SCS scaling factors: cPS = 1,75, cAS = 0,17 | -7.06 |
| 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 | -7.35 |
| 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 | -7.31 |
| 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 | -6.83 |
| DFT TPSS/TZVP | no | -5.66 | |
| OPLS-AA/L (Force-field) | no | Force-field | -8.61 |
| AMBER ff03 (Force-field) | no | Force-field | -8.84 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order electrostatics) | no | first-order electrostatics | -10.02 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (first-order repulsion) | no | first-order repulsion | 11 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order induction) | no | second-order induction | -2.21 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (second-order dispersion) | no | second-order dispersion | -4.17 |
| DFT-SAPT PBE0AC/aug-cc-pVDZ (estimate of higher-order terms) | no | estimate of higher-order terms | -1.66 |