19 benCl ... acetone 1.25From 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 1.25) 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 -4.400588653 0.000026532 -4.287784550 C -5.548005496 0.001817700 -3.880582447 C -6.707113308 -0.000678803 -4.855043962 C -5.836221862 0.006544740 -2.394430930 H -6.621779019 0.873176615 -5.498560925 H -6.622861330 -0.878825437 -5.492820257 H -7.677240676 0.001511312 -4.368199662 H -6.897086180 0.007928793 -2.164459581 H -5.366555952 -0.867242568 -1.945968052 H -5.365423561 0.882442673 -1.951323770 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.576 |