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16 F3chloromethane ... fmdh 0.80

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 0.8)

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    4.194707306   1.096639935   0.703328986
C    4.742537589   0.066055250   0.379044361
H    5.833489722  -0.056116745   0.444331375
H    4.175174289  -0.798719906   0.003100903

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 1.19