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

M06-2X/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.9346027     -5148.3348162     0.4002135     0.0000000 5148.3348162
cm-1   191.2     167.6     23.6      
eV -140082.425 0.024 -140082.401 -140093.315 0.021 -140093.294 10.890 0.003 10.893 0.000 140093.315
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).