12 F6ben ... 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 -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 -1.736305009 -1.306509400 2.865256849 H -2.134159806 1.138127585 2.880949255 C 0.392438696 -1.119418691 3.106916649 C -0.904052994 -0.623476029 2.972232006 C -1.128229846 0.752957987 2.982932844 C -0.056457203 1.633003877 3.129757720 C 1.239331762 1.136661935 3.264982692 C 1.464069184 -0.239224232 3.253621395 H -0.230689517 2.700328112 3.137512727 H 2.070543319 1.819155024 3.376562627 H 0.566591538 -2.187214655 3.100831458 H 2.469341007 -0.624223868 3.357237638 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.399 |