Home Features All Datasets Advanced search How to cite FAQ Contact

15 iodomethane ... 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   -0.095501280  -0.091133031  -0.141315705
I    1.830395880   0.396977839   0.615165203
H   -0.179397714  -1.169911689  -0.184336422
H   -0.836289841   0.323841164   0.530854584
H   -0.191259588   0.340771952  -1.129757270
O    4.998224919   0.850755006   1.330893167
C    5.574106397   0.260231538   0.443275028
H    6.672219831   0.220393107   0.392646369
H    5.025590789  -0.263685000  -0.353587622

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.342