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07 trifluoromethane ... methane 0.80

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 0.8)

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   -0.000005209  -0.000039061  -1.254630614
H    0.000001243   0.000149511  -2.340158544
H   -0.885653680  -0.511557071  -0.891350493
H    0.885732368  -0.511402044  -0.891340120
H   -0.000096585   1.022594389  -0.891064583

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 0.33