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10 chloromethane dimer 0.80

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 0.8)

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   -0.197707281   0.109748582  -1.778991069
Cl   -0.380363847   0.229162348  -3.545504004
H   -1.046707637  -0.431939998  -1.379411227
H    0.722086494  -0.419365852  -1.560733498
H   -0.162280611   1.110724235  -1.366102409

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 1.215