35 Neopentane ... Pentane (1.50)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset 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:
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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.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.7 |