Sorry. I lost your molecule. Please back up and try again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091E

wB97X-D/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -26.3308857     -26.7383244     0.4074387     0.0000000 26.7383244
cm-1   171.1     155.5     15.5      
eV -716.500 0.021 -716.479 -727.587 0.019 -727.568 11.087 0.002 11.089 0.000 727.587
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).