12 F6ben ... ben 0.95From 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 0.95) 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 -1.728437943 -1.309538698 3.036019790 H -2.126292740 1.135098287 3.051712196 C 0.400305762 -1.122447989 3.277679590 C -0.896185928 -0.626505327 3.142994947 C -1.120362780 0.749928689 3.153695785 C -0.048590137 1.629974579 3.300520661 C 1.247198828 1.133632637 3.435745633 C 1.471936250 -0.242253530 3.424384336 H -0.222822451 2.697298814 3.308275668 H 2.078410385 1.816125726 3.547325568 H 0.574458604 -2.190243953 3.271594399 H 2.477208073 -0.627253166 3.528000579 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.605 |