19 benCl ... acetone 0.80From 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 0.8) 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 -3.314430450 0.000221627 -3.255391116 C -4.461847293 0.002012795 -2.848189013 C -5.620955105 -0.000483708 -3.822650528 C -4.750063659 0.006739835 -1.362037496 H -5.535620816 0.873371710 -4.466167491 H -5.536703127 -0.878630342 -4.460426823 H -6.591082473 0.001706407 -3.335806228 H -5.810927977 0.008123888 -1.132066147 H -4.280397749 -0.867047473 -0.913574618 H -4.279265358 0.882637768 -0.918930336 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 0.902 |