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04 methane ... I2 0.85

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 0.85)

Tags: dispersion, iodine


Structure:

7

C   -0.032603000  -0.245329000  -0.035933000
I   -2.105347133  -2.322136307  -1.055800162
I   -3.880226133  -4.099141307  -1.928622162
H   -0.980553000   0.254481000  -0.212468000
H   -0.160128000  -1.020226000   0.714308000
H    0.692193000   0.480189000   0.320357000
H    0.328323000  -0.685520000  -0.960895000

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 0.222