12 F6ben ... ben 1.50From 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 1.5) 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 -1.643283699 -1.342328257 4.884382287 H -2.041138496 1.102308728 4.900074693 C 0.485460006 -1.155237548 5.126042087 C -0.811031684 -0.659294886 4.991357444 C -1.035208536 0.717139130 5.002058282 C 0.036564107 1.597185020 5.148883158 C 1.332353072 1.100843078 5.284108130 C 1.557090494 -0.275043089 5.272746833 H -0.137668207 2.664509255 5.156638165 H 2.163564629 1.783336167 5.395688065 H 0.659612848 -2.223033512 5.119956896 H 2.562362317 -0.660042725 5.376363076 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.518 |