11 F3ben ... ben 1.05From 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 1.05) Tags: stack, fluorine Structure:
24
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 -1.998673344 -2.224006005 3.406131549 H -2.465434838 0.199378367 3.226870503 C 0.111635586 -1.953898010 3.718002428 C -1.191683495 -1.510114333 3.499348796 C -1.454375173 -0.144899101 3.397842092 C -0.414824827 0.776260980 3.515637870 C 0.888214283 0.331672185 3.733652033 C 1.151884861 -1.033328447 3.835349897 H -0.618900541 1.835575893 3.436070703 H 1.695535921 1.045984135 3.823504913 H 0.315472884 -3.013147390 3.799590623 H 2.163409603 -1.377214370 4.002892662 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.419 |