19 benCl ... acetone 1.05From 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 1.05) 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 -3.902577192 0.000115984 -3.814424628 C -5.049994035 0.001907152 -3.407222525 C -6.209101847 -0.000589351 -4.381684040 C -5.338210401 0.006634192 -1.921071008 H -6.123767558 0.873266067 -5.025201003 H -6.124849869 -0.878735985 -5.019460335 H -7.179229215 0.001600764 -3.894839740 H -6.399074719 0.008018245 -1.691099659 H -4.868544491 -0.867153116 -1.472608130 H -4.867412100 0.882532125 -1.477963848 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.301 |