12 F6ben ... ben 1.00From 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 1.0) 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 -1.720607618 -1.312553849 3.205985240 H -2.118462415 1.132083136 3.221677646 C 0.408136087 -1.125463140 3.447645040 C -0.888355603 -0.629520478 3.312960397 C -1.112532455 0.746913538 3.323661235 C -0.040759812 1.626959428 3.470486111 C 1.255029153 1.130617486 3.605711083 C 1.479766575 -0.245268681 3.594349786 H -0.214992126 2.694283663 3.478241118 H 2.086240710 1.813110575 3.717291018 H 0.582288929 -2.193259104 3.441559849 H 2.485038398 -0.630268317 3.697966029 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.234 |