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07 trifluoromethane ... methane 1.00

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 1.0)

Tags: induction, bromine


Structure:

10

C    0.000023411   0.000105759   2.053285735
F   -1.082526715   0.625339904   1.589816968
F    1.082627682   0.625237764   1.589922249
F   -0.000023860  -1.249820225   1.589264753
H   -0.000041960  -0.000280062   3.138092074
C   -0.000012548  -0.000104834  -1.992998099
H   -0.000006096   0.000083738  -3.078526029
H   -0.885661019  -0.511622844  -1.629717978
H    0.885725029  -0.511467817  -1.629707605
H   -0.000103924   1.022528616  -1.629432068

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.608