22 benCl ... Nm3 1.00From 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 1.0) 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 -4.465561134 0.003334932 3.929714654 C -5.293650915 -1.074234895 3.424150191 C -4.175961422 -0.203152438 5.335379832 C -5.126933157 1.278999348 3.735332795 H -5.089174225 -0.220081097 5.952346041 H -3.655931508 -1.150541910 5.467760677 H -3.532296688 0.596277163 5.698874620 H -6.088436201 1.337420614 4.271039290 H -4.486121477 2.083111349 4.093373367 H -5.316036057 1.436675612 2.674745786 H -6.263609273 -1.135432618 3.944076252 H -5.483444492 -0.924334536 2.362547094 H -4.777089248 -2.024351513 3.550158131 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.092 |