19 benCl ... acetone 2.00From 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 2.0) 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 -6.431268881 -0.000338218 -6.217946221 C -7.578685724 0.001452950 -5.810744118 C -8.737793536 -0.001043553 -6.785205633 C -7.866902090 0.006179990 -4.324592601 H -8.652459247 0.872811865 -7.428722596 H -8.653541558 -0.879190187 -7.422981928 H -9.707920904 0.001146562 -6.298361333 H -8.927766408 0.007564043 -4.094621252 H -7.397236180 -0.867607318 -3.876129723 H -7.396103789 0.882077923 -3.881485441 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 0.032 |