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19 benCl ... acetone 1.05

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 1.05)

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   -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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.301