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02 methane ... Cl2 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: dispersion, chlorine


Structure:

7

C   -0.029223000  -0.304334000  -0.044139000
Cl   -2.811142218  -3.306868814  -1.251002033
Cl   -4.113571218  -4.713590814  -1.815545033
H   -1.013963000   0.140625000  -0.150390000
H   -0.061190000  -1.086463000   0.708351000
H    0.678304000   0.459656000   0.262535000
H    0.286077000  -0.724543000  -0.994403000

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.427