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14 bromomethane ... fmdh 1.05

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 1.05)

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    5.119278674   0.886866082   1.411188716
C    5.588680259   0.280949464   0.473357116
H    6.675800807   0.185474469   0.330903617
H    4.950337111  -0.202785789  -0.280678112

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.499