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40 methanol ... chloromethane 0.95

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 0.95)

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    1.520940949  -0.000004022  -2.937603165
C   -0.264157935   0.000007980  -2.948686100
H   -0.593958135   0.000014388  -3.980315119
H   -0.606182028  -0.887059800  -2.430744094
H   -0.606172233   0.887073599  -2.430734554

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.72