11 F3ben ... ben 1.25From 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 1.25) 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 -2.097313929 -2.188715348 4.045653417 H -2.564075423 0.234669024 3.866392371 C 0.012995001 -1.918607353 4.357524296 C -1.290324080 -1.474823676 4.138870664 C -1.553015758 -0.109608444 4.037363960 C -0.513465412 0.811551637 4.155159738 C 0.789573698 0.366962842 4.373173901 C 1.053244276 -0.998037790 4.474871765 H -0.717541126 1.870866550 4.075592571 H 1.596895336 1.081274792 4.463026781 H 0.216832299 -2.977856733 4.439112491 H 2.064769018 -1.341923713 4.642414530 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.624 |