35 Neopentane ... Pentane (2.00)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 2.0) 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 -0.000766593 0.144189362 8.063625577 C 0.000305150 0.004058257 9.583358531 H -0.886730875 0.468134299 10.016727944 H 0.009556652 -1.046721990 9.876368400 H 0.878965373 0.483722819 10.017001600 C -1.240221930 -0.537462669 7.489727066 H -1.263521144 -0.448505545 6.402897881 H -1.252307559 -1.598739064 7.742740267 H -2.151165651 -0.085171411 7.884812186 C 1.251838519 -0.513351445 7.490155239 H 1.273165305 -0.425065780 6.403184280 H 1.284969053 -1.573912285 7.744247558 H 2.153650753 -0.042708133 7.884576361 C -0.015014468 1.623981853 7.689004301 H 0.862751529 2.134568871 8.087959432 H -0.015538669 1.750436779 6.605352612 H -0.903120417 2.117315565 8.086792442 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.18 |