11 F3ben ... ben 0.95From 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 0.95) 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 -1.949295159 -2.241672046 3.085995281 H -2.416056653 0.181712326 2.906734235 C 0.161013771 -1.971564051 3.397866160 C -1.142305310 -1.527780374 3.179212528 C -1.404996988 -0.162565142 3.077705824 C -0.365446642 0.758594939 3.195501602 C 0.937592468 0.314006144 3.413515765 C 1.201263046 -1.050994488 3.515213629 H -0.569522356 1.817909852 3.115934435 H 1.744914106 1.028318094 3.503368645 H 0.364851069 -3.030813431 3.479454355 H 2.212787788 -1.394880411 3.682756394 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.905 |