11 F3ben ... ben 1.10From 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 1.1) 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 -2.023345973 -2.215178875 3.566092949 H -2.490107467 0.208205497 3.386831903 C 0.086962957 -1.945070880 3.877963828 C -1.216356124 -1.501287203 3.659310196 C -1.479047802 -0.136071971 3.557803492 C -0.439497456 0.785088110 3.675599270 C 0.863541654 0.340499315 3.893613433 C 1.127212232 -1.024501317 3.995311297 H -0.643573170 1.844403023 3.596032103 H 1.670863292 1.054811265 3.983466313 H 0.290800255 -3.004320260 3.959552023 H 2.138736974 -1.368387240 4.162854062 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.066 |