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30 Benzene ... Ethene (1.10)

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 1.1)

Tags: dispersion


Structure:

18

C    0.835517177   1.115166934   0.021401313
H    1.484323978   1.980608580   0.019534297
C    1.383274965  -0.166147213   0.023765306
H    2.457149016  -0.295204681   0.022771076
C    0.547554655  -1.281316320   0.021685625
H    0.972936101  -2.275804531   0.019778528
C   -0.835523128  -1.115161590   0.021399074
H   -1.484334187  -1.980606395   0.019530093
C   -1.383283584   0.166154134   0.023757746
H   -2.457156177   0.295209058   0.022757066
C   -0.547565766   1.281323471   0.021680249
H   -0.972942841   2.275805478   0.019768726
C    0.655781123  -0.116790658   3.809555540
H    1.047241899  -1.123909486   3.805087274
H    1.370854907   0.693273316   3.805053952
C   -0.655775396   0.116791973   3.809564431
H   -1.370847343  -0.693272545   3.805068343
H   -1.047238505   1.123910871   3.805106233

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.26