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10 chloromethane dimer 1.10

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 1.1)

Tags: dipole-dipole, chlorine


Structure:

10

C    0.301152114  -0.173118099   2.764480435
Cl   -0.024870834  -0.077582132   1.017161127
H    1.247502252   0.314602623   2.964654708
H    0.346131151  -1.217442126   3.048836143
H   -0.501709016   0.328185531   3.291345152
C   -0.288207190   0.177504223  -2.810356247
Cl   -0.470863756   0.296917989  -4.576869182
H   -1.137207546  -0.364184357  -2.410776405
H    0.631586585  -0.351610211  -2.592098676
H   -0.252780520   1.178479876  -2.397467587

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.056