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

HSEh1PBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.1958906     -5147.5847446     0.3888540     0.0000000 5147.5847446
cm-1   179.4     157.1     22.3      
eV -140062.323 0.022 -140062.301 -140072.904 0.019 -140072.885 10.581 0.003 10.584 0.000 140072.904
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).