11 F3ben ... ben 0.90From 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 0.9) 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 -1.924585906 -2.250512280 2.925796434 H -2.391347400 0.172872092 2.746535388 C 0.185723024 -1.980404285 3.237667313 C -1.117596057 -1.536620608 3.019013681 C -1.380287735 -0.171405376 2.917506977 C -0.340737389 0.749754705 3.035302755 C 0.962301721 0.305165910 3.253316918 C 1.225972299 -1.059834722 3.355014782 H -0.544813103 1.809069618 2.955735588 H 1.769623359 1.019477860 3.343169798 H 0.389560322 -3.039653665 3.319255508 H 2.237497041 -1.403720645 3.522557547 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.199 |