12 F6ben ... ben 1.10From 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 1.1) 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 -1.705010929 -1.318559522 3.544527795 H -2.102865726 1.126077463 3.560220201 C 0.423732776 -1.131468813 3.786187595 C -0.872758914 -0.635526151 3.651502952 C -1.096935766 0.740907865 3.662203790 C -0.025163123 1.620953755 3.809028666 C 1.270625842 1.124611813 3.944253638 C 1.495363264 -0.251274354 3.932892341 H -0.199395437 2.688277990 3.816783673 H 2.101837399 1.807104902 4.055833573 H 0.597885618 -2.199264777 3.780102404 H 2.500635087 -0.636273990 4.036508584 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.51 |