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

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.4992327     -5150.8797733     0.3805406     0.0000000 5150.8797733
cm-1   164.2     144.9     19.3      
eV -140152.212 0.020 -140152.191 -140162.567 0.018 -140162.549 10.355 0.002 10.357 0.000 140162.567
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).