19 benCl ... acetone 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 -0.453743740 0.000182739 1.059200327 C 0.583994572 -0.000028402 1.988244810 C 1.911123808 -0.000142760 1.563951774 C 2.200015462 -0.000060948 0.200857138 C 1.171852556 0.000151689 -0.738466754 H -1.486276324 0.000268975 1.377240603 H 0.351319424 -0.000103142 3.044291019 H 2.712830438 -0.000290390 2.288837764 H 3.227238082 -0.000162856 -0.136887263 H 1.383274700 0.000214894 -1.797905634 C -0.149841459 0.000281008 -0.299799844 Cl -1.432288391 0.000559697 -1.466414983 O -3.667318495 0.000158242 -3.590811224 C -4.814735338 0.001949410 -3.183609121 C -5.973843150 -0.000547093 -4.158070636 C -5.102951704 0.006676450 -1.697457604 H -5.888508861 0.873308325 -4.801587599 H -5.889591172 -0.878693727 -4.795846931 H -6.943970518 0.001643022 -3.671226336 H -6.163816022 0.008060503 -1.467486255 H -4.633285794 -0.867110858 -1.248994726 H -4.632153403 0.882574383 -1.254350444 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.487 |