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35 Neopentane ... Pentane (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:

34

C   -2.530382875  -0.417575328   0.681306427
H   -2.559886030  -0.982789976  -0.250156186
H   -2.554036254  -1.133864955   1.502657895
H   -3.436213548   0.184143757   0.736771328
C   -1.276156833   0.443634931   0.750024835
H   -1.278083837   1.025217854   1.675085476
H   -1.280338992   1.168555644  -0.067158059
C    0.002204702  -0.380716198   0.678992565
H    0.007828937  -1.111413037   1.493831222
H    0.006248662  -0.960522698  -0.248820457
C    1.268333474   0.462396346   0.749369126
H    1.262019855   1.044250286   1.674246445
H    1.261634884   1.187057109  -0.068034584
C    2.534966272  -0.380424693   0.680686361
H    2.572440242  -0.945716519  -0.250451864
H    3.431981168   0.234414915   0.735577717
H    2.569207714  -1.095810030   1.502456084
C   -0.000650558   0.106257368   6.729060964
C    0.000421185  -0.033873737   8.248793918
H   -0.886614840   0.430202305   8.682163331
H    0.009672687  -1.084653984   8.541803787
H    0.879081408   0.445790825   8.682436987
C   -1.240105895  -0.575394663   6.155162453
H   -1.263405109  -0.486437539   5.068333268
H   -1.252191524  -1.636671058   6.408175654
H   -2.151049616  -0.123103405   6.550247573
C    1.251954554  -0.551283439   6.155590626
H    1.273281340  -0.462997774   5.068619667
H    1.285085088  -1.611844279   6.409682945
H    2.153766788  -0.080640127   6.550011748
C   -0.014898433   1.586049859   6.354439688
H    0.862867564   2.096636877   6.753394819
H   -0.015422634   1.712504785   5.270787999
H   -0.903004382   2.079383571   6.752227829

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.7