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05 fluoromethane ... methane 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: 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    0.016068512  -0.009157555  -1.674678063
H   -0.064301786   0.036278373  -2.756177975
H   -0.842747097  -0.534126249  -1.268641792
H    0.926809756  -0.534767838  -1.403805529
H    0.041670064   0.997606676  -1.270014746

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.755