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06 chloromethane ... methane 1.00

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 1.0)

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    0.077602956  -0.042004770  -1.832656606
H    0.005571923  -0.010351674  -2.915281031
H   -0.788788545  -0.554695451  -1.426687983
H    0.982507617  -0.570837993  -1.548561913
H    0.107401346   0.970294706  -1.441917922

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.959