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36 Neopentane ... Neopentane (1.05)

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 1.05)

Tags: dispersion


Structure:

34

C    0.382522206  -0.070606972   0.766895817
C   -1.040639472   0.396811255   1.060935933
H   -1.771574596  -0.281500248   0.618330233
H   -1.224717770   0.435735085   2.135518899
H   -1.214066031   1.393724437   0.653090647
C    0.590847472  -1.466818137   1.347977909
H    1.602913797  -1.822949997   1.150102854
H    0.438968582  -1.466745983   2.428286685
H   -0.109919056  -2.178684250   0.909313901
C    1.378269048   0.898435362   1.399149440
H    2.404393972   0.585440740   1.200733652
H    1.243780924   0.945974298   2.480709914
H    1.248373180   1.905022619   0.998950707
C    0.601960941  -0.111034194  -0.743096590
H    0.459211824   0.877039098  -1.182898192
H    1.613693987  -0.443459451  -0.979672098
H   -0.099530783  -0.797549823  -1.219220690
C   -0.404137909   0.074690645   6.166289827
C    1.018674544  -0.394275355   5.872890286
H    1.203113746  -0.433604506   4.798369820
H    1.750108693   0.283397473   6.315625861
H    1.190938211  -1.391281397   6.281010858
C   -0.610534719   1.471252171   5.585459352
H   -1.622497814   1.828237618   5.782306878
H    0.090383879   2.182323644   6.025181120
H   -0.457425503   1.471448786   4.505316997
C   -0.624432400   0.114866859   7.676143455
H   -1.635648555   0.449143845   7.912216643
H    0.078080055   0.799815891   8.152981675
H   -0.483869307  -0.873653480   8.115595193
C   -1.400600627  -0.893087015   5.533143431
H   -1.271674618  -1.900062396   5.932722403
H   -2.426489724  -0.579314159   5.731531284
H   -1.265896261  -0.940061409   4.451566769

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.68