22 benCl ... Nm3 0.85From 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 0.85) 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 -4.058157072 0.003473737 3.697079575 C -4.886246853 -1.074096090 3.191515112 C -3.768557360 -0.203013633 5.102744753 C -4.719529095 1.279138153 3.502697716 H -4.681770163 -0.219942292 5.719710962 H -3.248527446 -1.150403105 5.235125598 H -3.124892626 0.596415968 5.466239541 H -5.681032139 1.337559419 4.038404211 H -4.078717415 2.083250154 3.860738288 H -4.908631995 1.436814417 2.442110707 H -5.856205211 -1.135293813 3.711441173 H -5.076040430 -0.924195731 2.129912015 H -4.369685186 -2.024212708 3.317523052 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.604 |