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06 chloromethane ... methane 1.10

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 1.1)

Tags: induction, chlorine


Structure:

10

C    0.052125307  -0.031919514   1.840660293
Cl   -1.491715802   0.847207403   1.755184684
H    0.811909110   0.554725768   1.338264649
H   -0.067811208  -0.989274688   1.347792712
H    0.311197296  -0.173143788   2.883203118
C    0.177025089  -0.098215071  -2.161909458
H    0.104994056  -0.066561975  -3.244533883
H   -0.689366412  -0.610905752  -1.755940835
H    1.081929750  -0.627048294  -1.877814765
H    0.206823479   0.914084405  -1.771170774

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.726