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06 chloromethane ... methane 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: 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    0.320408328  -0.179279667  -2.636746790
H    0.248377295  -0.147626571  -3.719371215
H   -0.545983173  -0.691970348  -2.230778167
H    1.225312989  -0.708112890  -2.352652097
H    0.350206718   0.833019809  -2.246008106

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.411