22 benCl ... Nm3 0.80From 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 0.8) 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 -3.922326772 0.003520015 3.619518020 C -4.750416553 -1.074049812 3.113953557 C -3.632727060 -0.202967355 5.025183198 C -4.583698795 1.279184431 3.425136161 H -4.545939863 -0.219896014 5.642149407 H -3.112697146 -1.150356827 5.157564043 H -2.989062326 0.596462246 5.388677986 H -5.545201839 1.337605697 3.960842656 H -3.942887115 2.083296432 3.783176733 H -4.772801695 1.436860695 2.364549152 H -5.720374911 -1.135247535 3.633879618 H -4.940210130 -0.924149453 2.052350460 H -4.233854886 -2.024166430 3.239961497 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 1.671 |