11 F3ben ... ben 0.80From 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 0.8) 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 -1.875114307 -2.268211741 2.605054529 H -2.341875801 0.155172631 2.425793483 C 0.235194623 -1.998103746 2.916925408 C -1.068124458 -1.554320069 2.698271776 C -1.330816136 -0.189104837 2.596765072 C -0.291265790 0.732055244 2.714560850 C 1.011773320 0.287466449 2.932575013 C 1.275443898 -1.077534183 3.034272877 H -0.495341504 1.791370157 2.634993683 H 1.819094958 1.001778399 3.022427893 H 0.439031921 -3.057353126 2.998513603 H 2.286968640 -1.421420106 3.201815642 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 8.633 |