22 benCl ... Nm3 1.10From 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 1.1) Tags: X-bond, chlorine Structure:
25
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 -4.737308575 0.003242346 4.084887352 C -5.565398356 -1.074327481 3.579322889 C -4.447708863 -0.203245024 5.490552530 C -5.398680598 1.278906762 3.890505493 H -5.360921666 -0.220173683 6.107518739 H -3.927678949 -1.150634496 5.622933375 H -3.804044129 0.596184577 5.854047318 H -6.360183642 1.337328028 4.426211988 H -4.757868918 2.083018763 4.248546065 H -5.587783498 1.436583026 2.829918484 H -6.535356714 -1.135525204 4.099248950 H -5.755191933 -0.924427122 2.517719792 H -5.048836689 -2.024444099 3.705330829 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.686 |