22 benCl ... Nm3 0.95From 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 0.95) 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 -4.329817673 0.003381180 3.852202686 C -5.157907454 -1.074188647 3.346638223 C -4.040217961 -0.203106190 5.257867864 C -4.991189696 1.279045596 3.657820827 H -4.953430764 -0.220034849 5.874834073 H -3.520188047 -1.150495662 5.390248709 H -3.396553227 0.596323411 5.621362652 H -5.952692740 1.337466862 4.193527322 H -4.350378016 2.083157597 4.015861399 H -5.180292596 1.436721860 2.597233818 H -6.127865812 -1.135386370 3.866564284 H -5.347701031 -0.924288288 2.285035126 H -4.641345787 -2.024305265 3.472646163 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.073 |