12 F6ben ... ben 0.85From 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 0.85) Tags: stack, fluorine Structure:
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F -2.268328468 -1.958202889 -0.323025092 F -2.703690585 0.725550383 -0.253119040 C 0.039970416 -1.620649062 0.000627529 C -1.246714568 -1.122331457 -0.158188956 C -1.468960632 0.248281616 -0.123448223 C -0.404843176 1.120110725 0.068321788 C 0.882869160 0.622303553 0.223239994 C 1.104164281 -0.748842052 0.192245986 F -0.620157741 2.430732722 0.113060107 F 1.901232288 1.456424170 0.399377483 F 0.250821528 -2.933836485 -0.010169125 F 2.333223855 -1.227390582 0.354782679 H -1.744210398 -1.303465344 2.693662053 H -2.142065195 1.141171641 2.709354459 C 0.384533307 -1.116374635 2.935321853 C -0.911958383 -0.620431973 2.800637210 C -1.136135235 0.756002043 2.811338048 C -0.064362592 1.636047933 2.958162924 C 1.231426373 1.139705991 3.093387896 C 1.456163795 -0.236180176 3.082026599 H -0.238594906 2.703372168 2.965917931 H 2.062637930 1.822199080 3.204967831 H 0.558686149 -2.184170599 2.929236662 H 2.461435618 -0.621179812 3.185642842 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 1.711 |