Home Features All Datasets Advanced search How to cite FAQ Contact

12 F6ben ... ben 1.25

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 1.25)

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   -1.681768153  -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..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.529