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40 Benzene ... Neopentane (1.50)

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 1.5)

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    0.107031353   0.455450999   6.406023821
C    1.553280034   0.634238357   5.951062333
H    1.969136752   1.567516235   6.334485313
H    2.176679353  -0.186377269   6.309916202
H    1.613889167   0.653629646   4.862128116
C    0.052639984   0.424079861   7.930889137
H   -0.973150042   0.296659438   8.279976912
H    0.648045885  -0.401607006   8.323442874
H    0.440934468   1.351964487   8.353794719
C   -0.442348681  -0.854040975   5.845727801
H   -1.477222283  -1.004316012   6.158399390
H    0.144107895  -1.703014737   6.201539068
H   -0.413568851  -0.854493752   4.755413558
C   -0.734341430   1.620022686   5.889818346
H   -0.712800473   1.656053080   4.799819783
H   -1.774130578   1.516253116   6.204300828
H   -0.358688833   2.570717158   6.271925257

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.77