35 Neopentane ... Pentane (1.00)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 1.0) 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 -0.000523380 0.064682599 5.266332281 C 0.000548363 -0.075448506 6.786065235 H -0.886487662 0.388627536 7.219434648 H 0.009799865 -1.126228753 7.079075104 H 0.879208586 0.404216056 7.219708304 C -1.239978717 -0.616969432 4.692433770 H -1.263277931 -0.528012308 3.605604585 H -1.252064346 -1.678245827 4.945446971 H -2.150922438 -0.164678174 5.087518890 C 1.252081732 -0.592858208 4.692861943 H 1.273408518 -0.504572543 3.605890984 H 1.285212266 -1.653419048 4.946954262 H 2.153893966 -0.122214896 5.087283065 C -0.014771255 1.544475090 4.891711005 H 0.862994742 2.055062108 5.290666136 H -0.015295456 1.670930016 3.808059316 H -0.902877204 2.037808802 5.289499146 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.61 |