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16 F3chloromethane ... fmdh 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: X-bond, chlorine


Structure:

9

C    0.228087368  -0.006027308  -0.103512024
Cl    1.808884452   0.632806687   0.291464994
F    0.331959317  -1.250132504  -0.555496397
F   -0.551167778  -0.013339450   0.969446208
F   -0.350921815   0.733335757  -1.039651530
O    4.791042041   1.212574728   0.806274100
C    5.338872324   0.181990043   0.481989475
H    6.429824457   0.059818048   0.547276489
H    4.771509024  -0.682785113   0.106046017

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.2