12 F6ben ... ben 1.25From 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 1.25) 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 -1.681768153 -1.327509403 4.049036705 H -2.079622950 1.117127582 4.064729111 C 0.446975552 -1.140418694 4.290696505 C -0.849516138 -0.644476032 4.156011862 C -1.073692990 0.731957984 4.166712700 C -0.001920347 1.612003874 4.313537576 C 1.293868618 1.115661932 4.448762548 C 1.518606040 -0.260224235 4.437401251 H -0.176152661 2.679328109 4.321292583 H 2.125080175 1.798155021 4.560342483 H 0.621128394 -2.208214658 4.284611314 H 2.523877863 -0.645223871 4.541017494 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.529 |