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14 bromomethane ... 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    0.081577546  -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    4.737534620   0.830600785   1.321402109
C    5.206936205   0.224684167   0.383570509
H    6.294056753   0.129209172   0.241117010
H    4.568593057  -0.259051086  -0.370464719

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.642