22 benCl ... Nm3 1.05From 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 1.05) 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 -4.601478274 0.003288624 4.007325796 C -5.429568055 -1.074281203 3.501761333 C -4.311878562 -0.203198746 5.412990974 C -5.262850297 1.278953040 3.812943937 H -5.225091365 -0.220127405 6.029957183 H -3.791848648 -1.150588218 5.545371819 H -3.668213828 0.596230855 5.776485762 H -6.224353341 1.337374306 4.348650432 H -4.622038617 2.083065041 4.170984509 H -5.451953197 1.436629304 2.752356928 H -6.399526413 -1.135478926 4.021687394 H -5.619361632 -0.924380844 2.440158236 H -4.913006388 -2.024397821 3.627769273 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.927 |