12 F6ben ... ben 1.05From 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 1.05) 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 -1.712795326 -1.315562056 3.375559267 H -2.110650123 1.129074929 3.391251673 C 0.415948379 -1.128471347 3.617219067 C -0.880543311 -0.632528685 3.482534424 C -1.104720163 0.743905331 3.493235262 C -0.032947520 1.623951221 3.640060138 C 1.262841445 1.127609279 3.775285110 C 1.487578867 -0.248276888 3.763923813 H -0.207179834 2.691275456 3.647815145 H 2.094053002 1.810102368 3.886865045 H 0.590101221 -2.196267311 3.611133876 H 2.492850690 -0.633276524 3.867540056 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -6.056 |