11 F3ben ... ben 1.00From 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 1.0) 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 -1.973975072 -2.232842310 3.246003900 H -2.440736566 0.190542062 3.066742854 C 0.136333858 -1.962734315 3.557874779 C -1.166985223 -1.518950638 3.339221147 C -1.429676901 -0.153735406 3.237714443 C -0.390126555 0.767424675 3.355510221 C 0.912912555 0.322835880 3.573524384 C 1.176583133 -1.042164752 3.675222248 H -0.594202269 1.826739588 3.275943054 H 1.720234193 1.037147830 3.663377264 H 0.340171156 -3.021983695 3.639462974 H 2.188107875 -1.386050675 3.842765013 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.47 |