11 F3ben ... ben 1.50From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.5) Tags: stack, fluorine Structure:
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F -1.914074031 -1.171208027 -0.110672709 H -2.180664731 1.398938308 -0.409375369 C 0.373446598 -0.776856318 0.213048434 C -0.901105553 -0.295713511 -0.038342168 C -1.178590841 1.051075840 -0.215317349 C -0.111215305 1.930588158 -0.127725254 C 1.187438475 1.517317904 0.123482484 C 1.394209663 0.156584712 0.290367081 F -0.346665186 3.242328465 -0.288420034 H 2.000411788 2.222856141 0.189254724 H 0.559538929 -1.828333656 0.360285918 F 2.639006191 -0.274021355 0.541291643 H -2.220477615 -2.144651057 4.844167237 H -2.687239109 0.278733315 4.664906191 C -0.110168685 -1.874543062 5.156038116 C -1.413487766 -1.430759385 4.937384484 C -1.676179444 -0.065544153 4.835877780 C -0.636629098 0.855615928 4.953673558 C 0.666410012 0.411027133 5.171687721 C 0.930080590 -0.953973499 5.273385585 H -0.840704812 1.914930841 4.874106391 H 1.473731650 1.125339083 5.261540601 H 0.093668613 -2.933792442 5.237626311 H 1.941605332 -1.297859422 5.440928350 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.08 |