Home Features All Datasets Advanced search How to cite FAQ Contact

03 methane ... Br2 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: dispersion, bromine


Structure:

7

C    0.050957671   0.055164191  -0.032925885
H   -1.024445640   0.072269161   0.117546172
H    0.508348983  -0.636912672   0.667869998
H    0.450713107   1.050360674   0.135265329
H    0.274236028  -0.252091989  -1.050343280
Br   -1.322633712  -3.255988788  -0.629695224
Br   -2.183304532  -5.340138491  -1.002352675

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.152