Home Features All Datasets Advanced search How to cite FAQ Contact

17 F3bromomethane ... fmdh 0.90

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 0.9)

Tags: X-bond, bromine


Structure:

9

C    0.092348417  -0.047899443  -0.084180609
Br    1.850295174   0.401756602   0.541215366
F   -0.041248424  -1.365231569  -0.186834437
F   -0.830122197   0.403465307   0.756154716
F   -0.127685037   0.489606579  -1.278313038
O    4.488816413   0.812850683   1.144498174
C    5.178396766   0.194029993   0.363163028
H    6.275980699   0.211916013   0.421073846
H    4.739059825  -0.414895016  -0.440967468

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.636