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19 benCl ... acetone 1.25

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset 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 1.25)

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   -4.400588653   0.000026532  -4.287784550
C   -5.548005496   0.001817700  -3.880582447
C   -6.707113308  -0.000678803  -4.855043962
C   -5.836221862   0.006544740  -2.394430930
H   -6.621779019   0.873176615  -5.498560925
H   -6.622861330  -0.878825437  -5.492820257
H   -7.677240676   0.001511312  -4.368199662
H   -6.897086180   0.007928793  -2.164459581
H   -5.366555952  -0.867242568  -1.945968052
H   -5.365423561   0.882442673  -1.951323770

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.576