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/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.1949396     -5123.5819151     0.3869755     0.0000000 5123.5819151
cm-1   147.8     140.1     7.7      
eV -139409.224 0.018 -139409.206 -139419.754 0.017 -139419.737 10.530 0.001 10.531 0.000 139419.754
A scaling factor of 0.9649 was used for the vibrational zero-point energy (VZPE).