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/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.0545545     -5143.4429516     0.3883971     0.0000000 5143.4429516
cm-1   190.3     167.2     23.1      
eV -139949.632 0.024 -139949.608 -139960.201 0.021 -139960.180 10.569 0.003 10.572 0.000 139960.201
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).