22 benCl ... Nm3 1.25From 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 1.25) 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 -5.144799476 0.003103512 4.317572018 C -5.972889257 -1.074466315 3.812007555 C -4.855199764 -0.203383858 5.723237196 C -5.806171499 1.278767928 4.123190159 H -5.768412567 -0.220312517 6.340203405 H -4.335169850 -1.150773330 5.855618041 H -4.211535030 0.596045743 6.086731984 H -6.767674543 1.337189194 4.658896654 H -5.165359819 2.082879929 4.481230731 H -5.995274399 1.436444192 3.062603150 H -6.942847615 -1.135664038 4.331933616 H -6.162682834 -0.924565956 2.750404458 H -5.456327590 -2.024582933 3.938015495 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.97 |