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05 fluoromethane ... methane 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: induction, fluorine


Structure:

10

C    0.005918650  -0.003496527   1.853878993
F   -1.172542855   0.674817567   1.614587488
H    0.830709843   0.546048289   1.407962789
H   -0.056058041  -0.993747823   1.410355380
H    0.156078035  -0.088328739   2.927069055
C    0.347002810  -0.199547357  -3.430807984
H    0.266632512  -0.154111429  -4.512307896
H   -0.511812799  -0.724516051  -3.024771713
H    1.257744054  -0.725157640  -3.159935450
H    0.372604362   0.807216874  -3.026144667

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.111