35 Neopentane ... Pentane (1.05)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 1.05) 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 -0.000537272 0.069223982 5.426112154 C 0.000534471 -0.070907123 6.945845108 H -0.886501554 0.393168919 7.379214521 H 0.009785973 -1.121687370 7.238854977 H 0.879194694 0.408757439 7.379488177 C -1.239992609 -0.612428049 4.852213643 H -1.263291823 -0.523470925 3.765384458 H -1.252078238 -1.673704444 5.105226844 H -2.150936330 -0.160136791 5.247298763 C 1.252067840 -0.588316825 4.852641816 H 1.273394626 -0.500031160 3.765670857 H 1.285198374 -1.648877665 5.106734135 H 2.153880074 -0.117673513 5.247062938 C -0.014785147 1.549016473 5.051490878 H 0.862980850 2.059603491 5.450446009 H -0.015309348 1.675471399 3.967839189 H -0.902891096 2.042350185 5.449279019 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -2.48 |