19 benCl ... acetone 1.10From 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 1.1) Tags: X-bond, chlorine Structure:
22
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 -4.020206541 0.000094856 -3.926231331 C -5.167623384 0.001886024 -3.519029228 C -6.326731196 -0.000610479 -4.493490743 C -5.455839750 0.006613064 -2.032877711 H -6.241396907 0.873244939 -5.137007706 H -6.242479218 -0.878757113 -5.131267038 H -7.296858564 0.001579636 -4.006646443 H -6.516704068 0.007997117 -1.802906362 H -4.986173840 -0.867174244 -1.584414833 H -4.985041449 0.882510997 -1.589770551 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.115 |