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40 methanol ... chloromethane 2.00

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 2.0)

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    2.049591952   0.000139259  -5.898352780
C    0.264493068   0.000151261  -5.909435715
H   -0.065307132   0.000157669  -6.941064734
H   -0.077531025  -0.886916519  -5.391493709
H   -0.077521230   0.887216880  -5.391484169

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.349