19 benCl ... acetone 1.50From 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 1.5) 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 -5.114880037 -0.000101769 -4.966718551 C -6.262296880 0.001689399 -4.559516448 C -7.421404692 -0.000807104 -5.533977963 C -6.550513246 0.006416439 -3.073364931 H -7.336070403 0.873048314 -6.177494926 H -7.337152714 -0.878953738 -6.171754258 H -8.391532060 0.001383011 -5.047133663 H -7.611377564 0.007800492 -2.843393582 H -6.080847336 -0.867370869 -2.624902053 H -6.079714945 0.882314372 -2.630257771 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.113 |