35 Neopentane ... Pentane (1.10)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 1.1) 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 -0.000550754 0.073631134 5.581169377 C 0.000520989 -0.066499971 7.100902331 H -0.886515036 0.397576071 7.534271744 H 0.009772491 -1.117280218 7.393912200 H 0.879181212 0.413164591 7.534545400 C -1.240006091 -0.608020897 5.007270866 H -1.263305305 -0.519063773 3.920441681 H -1.252091720 -1.669297292 5.260284067 H -2.150949812 -0.155729639 5.402355986 C 1.252054358 -0.583909673 5.007699039 H 1.273381144 -0.495624008 3.920728080 H 1.285184892 -1.644470513 5.261791358 H 2.153866592 -0.113266361 5.402120161 C -0.014798629 1.553423625 5.206548101 H 0.862967368 2.064010643 5.605503232 H -0.015322830 1.679878551 4.122896412 H -0.902904578 2.046757337 5.604336242 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.25 |