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03 methane ... Br2 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, bromine


Structure:

7

C    0.050957671   0.055164191  -0.032925885
H   -1.024445640   0.072269161   0.117546172
H    0.508348983  -0.636912672   0.667869998
H    0.450713107   1.050360674   0.135265329
H    0.274236028  -0.252091989  -1.050343280
Br   -1.127499725  -2.785086575  -0.544987045
Br   -1.988170545  -4.869236278  -0.917644496

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.927