19 benCl ... acetone 0.90From 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 0.9) 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 -3.549773350 0.000179355 -3.479084557 C -4.697190193 0.001970523 -3.071882454 C -5.856298005 -0.000525980 -4.046343969 C -4.985406559 0.006697563 -1.585730937 H -5.770963716 0.873329438 -4.689860932 H -5.772046027 -0.878672614 -4.684120264 H -6.826425373 0.001664135 -3.559499669 H -6.046270877 0.008081616 -1.355759588 H -4.515740649 -0.867089745 -1.137268059 H -4.514608258 0.882595496 -1.142623777 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.29 |