35 Neopentane ... Pentane (0.90)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 0.9) 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 -0.000493915 0.055050583 4.927448234 C 0.000577828 -0.085080522 6.447181188 H -0.886458197 0.378995520 6.880550601 H 0.009829330 -1.135860769 6.740191057 H 0.879238051 0.394584040 6.880824257 C -1.239949252 -0.626601448 4.353549723 H -1.263248466 -0.537644324 3.266720538 H -1.252034881 -1.687877843 4.606562924 H -2.150892973 -0.174310190 4.748634843 C 1.252111197 -0.602490224 4.353977896 H 1.273437983 -0.514204559 3.267006937 H 1.285241731 -1.663051064 4.608070215 H 2.153923431 -0.131846912 4.748399018 C -0.014741790 1.534843074 4.552826958 H 0.863024207 2.045430092 4.951782089 H -0.015265991 1.661298000 3.469175269 H -0.902847739 2.028176786 4.950615099 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.85 |