Home Features All Datasets Advanced search How to cite FAQ Contact

16 F3chloromethane ... fmdh 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: X-bond, chlorine


Structure:

9

C    0.228087368  -0.006027308  -0.103512024
Cl    1.808884452   0.632806687   0.291464994
F    0.331959317  -1.250132504  -0.555496397
F   -0.551167778  -0.013339450   0.969446208
F   -0.350921815   0.733335757  -1.039651530
O    4.940246703   1.241581946   0.832031263
C    5.488076986   0.210997261   0.507746638
H    6.579029119   0.088825266   0.573033652
H    4.920713686  -0.653777895   0.131803180

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.009