35 Neopentane ... Pentane (0.95)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 0.95) 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 -0.000508991 0.059978940 5.100843024 C 0.000562752 -0.080152165 6.620575978 H -0.886473273 0.383923877 7.053945391 H 0.009814254 -1.130932412 6.913585847 H 0.879222975 0.399512397 7.054219047 C -1.239964328 -0.621673091 4.526944513 H -1.263263542 -0.532715967 3.440115328 H -1.252049957 -1.682949486 4.779957714 H -2.150908049 -0.169381833 4.922029633 C 1.252096121 -0.597561867 4.527372686 H 1.273422907 -0.509276202 3.440401727 H 1.285226655 -1.658122707 4.781465005 H 2.153908355 -0.126918555 4.921793808 C -0.014756866 1.539771431 4.726221748 H 0.863009131 2.050358449 5.125176879 H -0.015281067 1.666226357 3.642570059 H -0.902862815 2.033105143 5.124009889 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.49 |