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01 methane ... F2 0.90

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 0.9)

Tags: dispersion, fluorine


Structure:

7

C   -0.099779142  -0.049213106  -0.049809806
H   -0.812383509   0.769437899  -0.053814782
H   -0.386626161  -0.773928179   0.705768112
H    0.890551861   0.333663823   0.175221084
H   -0.089826477  -0.524172039  -1.025860985
F   -1.010857678  -2.932765272  -0.576306887
F   -1.427409893  -4.247450791  -0.809979784

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.444