12 F6ben ... ben 0.80From 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 0.8) 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 -1.752162035 -1.300403481 2.521063403 H -2.150016832 1.144233504 2.536755809 C 0.376581670 -1.113312772 2.762723203 C -0.919910020 -0.617370110 2.628038560 C -1.144086872 0.759063906 2.638739398 C -0.072314229 1.639109796 2.785564274 C 1.223474736 1.142767854 2.920789246 C 1.448212158 -0.233118313 2.909427949 H -0.246546543 2.706434031 2.793319281 H 2.054686293 1.825260943 3.032369181 H 0.550734512 -2.181108736 2.756638012 H 2.453483981 -0.618117949 3.013044192 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 11.949 |