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54 Benzene ... Water (OH-pi) (1.00)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.0)

Tags: mixed


Structure:

15

C    0.780147171  -0.609914733  -1.207556891
H    0.896191595  -1.137639594  -2.144144625
C    0.477942753   0.750993631  -1.207895407
H    0.356964231   1.278167803  -2.144054074
C    0.327289279   1.431867868  -0.000000000
H    0.091465028   2.487139215   0.000000000
C    0.477942754   0.750993631   1.207895407
H    0.356964231   1.278167803   2.144054074
C    0.780147171  -0.609914733   1.207556891
H    0.896191595  -1.137639594   2.144144625
C    0.931648311  -1.289981342   0.000000000
H    1.168485730  -2.345213690  -0.000000000
O   -2.786535929  -0.274056021  -0.000000000
H   -2.621731934  -1.218777549  -0.000000000
H   -1.899234986   0.097534304  -0.000000000

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.27