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14 bromomethane ... fmdh 1.50

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 1.5)

Tags: X-bond, bromine


Structure:

9

C    0.081577546  -0.079576968  -0.122248507
Br    1.796548323   0.397128500   0.629679005
H    0.013255521  -1.160016154  -0.156779811
H   -0.692267287   0.331402893   0.514488442
H    0.018180933   0.339827727  -1.118895585
O    6.687246694   1.117969056   1.779976461
C    7.156648279   0.512052438   0.842144861
H    8.243768827   0.416577443   0.699691362
H    6.518305131   0.028317185   0.088109633

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.165