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10 chloromethane dimer 1.05

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 1.05)

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   -0.273314670   0.166354464  -2.640636447
Cl   -0.455971236   0.285768230  -4.407149382
H   -1.122315026  -0.375334116  -2.241056605
H    0.646479105  -0.362759970  -2.422378876
H   -0.237888000   1.167330117  -2.227747787

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.196