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12 F6ben ... ben 1.05

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset 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:

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   -1.712795326  -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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -6.056