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40 methanol ... chloromethane 1.25

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 1.25)

Tags: H-bond(O-XC), chlorine


Structure:

11

H    1.101371146  -0.000117739  -0.587770996
O    0.397090227  -0.000027546   0.067866526
C    1.005829292   0.000013334   1.347930653
H    0.205003605  -0.000000430   2.081297025
H    1.620180682  -0.886685805   1.514496095
H    1.620127834   0.886756142   1.514470494
Cl    1.653431126   0.000031887  -3.679624342
C   -0.131667758   0.000043889  -3.690707277
H   -0.461467958   0.000050297  -4.722336296
H   -0.473691851  -0.887023891  -3.172765271
H   -0.473682056   0.887109508  -3.172755731

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.379