19 benCl ... acetone 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 -0.453743740 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 -3.432060180 0.000200499 -3.367198181 C -4.579477023 0.001991667 -2.959996078 C -5.738584835 -0.000504836 -3.934457593 C -4.867693389 0.006718707 -1.473844561 H -5.653250546 0.873350582 -4.577974556 H -5.654332857 -0.878651470 -4.572233888 H -6.708712203 0.001685279 -3.447613293 H -5.928557707 0.008102760 -1.243873212 H -4.398027479 -0.867068601 -1.025381683 H -4.396895088 0.882616640 -1.030737401 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.625 |