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

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.0145127     -5143.3991121     0.3845994     0.0000000 5143.3991121
cm-1   177.4     157.2     20.2      
eV -139948.542 0.022 -139948.520 -139959.008 0.019 -139958.988 10.465 0.003 10.468 0.000 139959.008
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).