Home Features All Datasets Advanced search How to cite FAQ Contact

18 F3iodomethane ... fmdh 1.00

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 1.0)

Tags: X-bond, iodine


Structure:

9

C   -0.082218020  -0.061558741  -0.106808480
I    1.901225752   0.399212623   0.532188762
F   -0.250022308  -1.377895721  -0.214057562
F   -0.977880861   0.400686285   0.761715653
F   -0.335197352   0.485382328  -1.293788995
O    4.897064503   0.850250921   1.188704513
C    5.644351012   0.248350136   0.447222429
H    6.735894711   0.309577336   0.555935903
H    5.264871955  -0.385764276  -0.367274892

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.988