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17 F3bromomethane ... fmdh 0.95

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 0.95)

Tags: X-bond, bromine


Structure:

9

C    0.092348417  -0.047899443  -0.084180609
Br    1.850295174   0.401756602   0.541215366
F   -0.041248424  -1.365231569  -0.186834437
F   -0.830122197   0.403465307   0.756154716
F   -0.127685037   0.489606579  -1.278313038
O    4.635395572   0.835688408   1.178012661
C    5.324975925   0.216867718   0.396677515
H    6.422559858   0.234753738   0.454588333
H    4.885638984  -0.392057291  -0.407452981

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.065