11 F3ben ... ben 2.00From 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 2.0) 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 -2.466565926 -2.056608004 6.439644960 H -2.933327420 0.366776368 6.260383914 C -0.356256996 -1.786500009 6.751515839 C -1.659576077 -1.342716332 6.532862207 C -1.922267755 0.022498900 6.431355503 C -0.882717409 0.943658981 6.549151281 C 0.420321701 0.499070186 6.767165444 C 0.683992279 -0.865930446 6.868863308 H -1.086793123 2.002973894 6.469584114 H 1.227643339 1.213382136 6.857018324 H -0.152419698 -2.845749389 6.833104034 H 1.695517021 -1.209816369 7.036406073 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.221 |