35 Neopentane ... Pentane (1.25)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 1.25) 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 -0.000589484 0.086292117 6.026621811 C 0.000482259 -0.053838988 7.546354765 H -0.886553766 0.410237054 7.979724178 H 0.009733761 -1.104619235 7.839364634 H 0.879142482 0.425825574 7.979997834 C -1.240044821 -0.595359914 5.452723300 H -1.263344035 -0.506402790 4.365894115 H -1.252130450 -1.656636309 5.705736501 H -2.150988542 -0.143068656 5.847808420 C 1.252015628 -0.571248690 5.453151473 H 1.273342414 -0.482963025 4.366180514 H 1.285146162 -1.631809530 5.707243792 H 2.153827862 -0.100605378 5.847572595 C -0.014837359 1.566084608 5.652000535 H 0.862928638 2.076671626 6.050955666 H -0.015361560 1.692539534 4.568348846 H -0.902943308 2.059418320 6.049788676 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.5 |