12 F6ben ... ben 2.00From 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 2.0) 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 -1.566827405 -1.371768577 6.543946624 H -1.964682202 1.072868408 6.559639030 C 0.561916300 -1.184677868 6.785606424 C -0.734575390 -0.688735206 6.650921781 C -0.958752242 0.687698810 6.661622619 C 0.113020401 1.567744700 6.808447495 C 1.408809366 1.071402758 6.943672467 C 1.633546788 -0.304483409 6.932311170 H -0.061211913 2.635068935 6.816202502 H 2.240020923 1.753895847 7.055252402 H 0.736069142 -2.252473832 6.779521233 H 2.638818611 -0.689483045 7.035927413 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.37 |