19 benCl ... acetone 1.00From 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 1.0) 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 -3.784875362 0.000137126 -3.702549032 C -4.932292205 0.001928294 -3.295346929 C -6.091400017 -0.000568209 -4.269808444 C -5.220508571 0.006655334 -1.809195412 H -6.006065728 0.873287209 -4.913325407 H -6.007148039 -0.878714843 -4.907584739 H -7.061527385 0.001621906 -3.782964144 H -6.281372889 0.008039387 -1.579224063 H -4.750842661 -0.867131974 -1.360732534 H -4.749710270 0.882553267 -1.366088252 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.448 |