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)

2009091408

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).