12 hexafuorobenzenezene ... benzeneFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: stack,fluorine Structure:
24
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 -1.719265622 -1.313070599 3.235114680 H -2.117120419 1.131566386 3.250807086 C 0.409478083 -1.125979890 3.476774480 C -0.887013607 -0.630037228 3.342089837 C -1.111190459 0.746396788 3.352790675 C -0.039417816 1.626442678 3.499615551 C 1.256371149 1.130100736 3.634840523 C 1.481108571 -0.245785431 3.623479226 H -0.213650130 2.693766913 3.507370558 H 2.087582706 1.812593825 3.746420458 H 0.583630925 -2.193775854 3.470689289 H 2.486380394 -0.630785067 3.727095469 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.121 | |
| SCS-MI-CCSD/CBS | yes | -6.209 | |
| SCS-CCSD/CBS | yes | -6.144 | |
| CCSD/CBS | yes | -4.829 | |
| MP2.5/CBS | yes | -6.573 | |
| MP3/CBS | yes | -4.554 | |
| SCS-MI-MP2/CBS | yes | -6.884 | |
| SCS-MP2/CBS | yes | -6.197 | |
| MP2/CBS | yes | -8.593 | |
| MP2/TZ | yes | -6.773 | |
| MP2/aDZ | yes | -7.59 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -6.551 | |
| PM6-D3H4X/N/A | no | -5.03 |