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36 Neopentane ... Neopentane (0.90)

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 0.9)

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   -0.335519256   0.062015624   5.695305584
C    1.087293197  -0.406950376   5.401906043
H    1.271732399  -0.446279527   4.327385577
H    1.818727346   0.270722452   5.844641618
H    1.259556864  -1.403956418   5.810026615
C   -0.541916066   1.458577150   5.114475109
H   -1.553879161   1.815562597   5.311322635
H    0.159002532   2.169648623   5.554196877
H   -0.388806850   1.458773765   4.034332754
C   -0.555813747   0.102191838   7.205159212
H   -1.567029902   0.436468824   7.441232400
H    0.146698708   0.787140870   7.681997432
H   -0.415250654  -0.886328501   7.644610950
C   -1.331981974  -0.905762036   5.062159188
H   -1.203055965  -1.912737417   5.461738160
H   -2.357871071  -0.591989180   5.260547041
H   -1.197277608  -0.952736430   3.980582526

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.45