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40 Benzene ... Neopentane (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: dispersion


Structure:

29

C    0.311953526   0.561023339   0.496698861
H    0.742136078   1.553369105   0.481565708
C    1.142182348  -0.558074610   0.536061849
H    2.216511315  -0.434250142   0.552350145
C    0.587804145  -1.836687045   0.554144351
H    1.231912390  -2.704841527   0.585221787
C   -0.796657722  -1.996375617   0.532963001
H   -1.226774425  -2.988444274   0.548637085
C   -1.626892968  -0.877473651   0.494168282
H   -2.701122115  -1.001349968   0.479814980
C   -1.072665248   0.401205905   0.475973972
H   -1.716973569   1.269401170   0.445919947
C    0.171104969   0.506640887   4.818915490
C    1.617353650   0.685428245   4.363954002
H    2.033210368   1.618706123   4.747376982
H    2.240752969  -0.135187381   4.722807871
H    1.677962783   0.704819534   3.275019785
C    0.116713600   0.475269749   6.343780806
H   -0.909076426   0.347849326   6.692868581
H    0.712119501  -0.350417118   6.736334543
H    0.505008084   1.403154375   6.766686388
C   -0.378275065  -0.802851087   4.258619470
H   -1.413148667  -0.953126124   4.571291059
H    0.208181511  -1.651824849   4.614430737
H   -0.349495235  -0.803303864   3.168305227
C   -0.670267814   1.671212574   4.302710015
H   -0.648726857   1.707242968   3.212711452
H   -1.710056962   1.567443004   4.617192497
H   -0.294615217   2.621907046   4.684816926

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.89