22 benCl ... Nm3 2.00From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 2.0) Tags: X-bond, chlorine Structure:
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C -0.235164025 0.002086093 0.132755180 C -0.238177601 0.001189285 1.525603690 C 0.955845752 -0.002137887 2.242723198 C 2.165456711 -0.004625136 1.552251769 C 2.182877035 -0.003791485 0.158976860 C 0.981045016 -0.000426079 -0.546038572 Cl -1.748955125 0.004260493 2.378483547 H 0.930822557 -0.002763332 3.322933540 H 3.093652555 -0.007217456 2.107162249 H 3.124112655 -0.005745788 -0.372313104 H 0.985592531 0.000253534 -1.627466794 H -1.172880264 0.004699747 -0.404018294 N -7.182253983 0.002409341 5.480995348 C -8.010343764 -1.075160486 4.975430885 C -6.892654271 -0.204078029 6.886660526 C -7.843626006 1.278073757 5.286613489 H -7.805867074 -0.221006688 7.503626735 H -6.372624357 -1.151467501 7.019041371 H -6.248989537 0.595351572 7.250155314 H -8.805129050 1.336495023 5.822319984 H -7.202814326 2.082185758 5.644654061 H -8.032728906 1.435750021 4.226026480 H -8.980302122 -1.136358209 5.495356946 H -8.200137341 -0.925260127 3.913827788 H -7.493782097 -2.025277104 5.101438825 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.005 |