22 benCl ... Nm3 1.50From 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 1.5) 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 -5.823950978 0.002872122 4.705379795 C -6.652040759 -1.074697705 4.199815332 C -5.534351266 -0.203615248 6.111044973 C -6.485323001 1.278536538 4.510997936 H -6.447564069 -0.220543907 6.728011182 H -5.014321352 -1.151004720 6.243425818 H -4.890686532 0.595814353 6.474539761 H -7.446826045 1.336957804 5.046704431 H -5.844511321 2.082648539 4.869038508 H -6.674425901 1.436212802 3.450410927 H -7.621999117 -1.135895428 4.719741393 H -6.841834336 -0.924797346 3.138212235 H -6.135479092 -2.024814323 4.325823272 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.312 |