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

B97D3/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.9652678     -5146.3383358     0.3730681     0.0000000 5146.3383358
cm-1   176.2     156.1     20.1      
eV -140028.836 0.022 -140028.814 -140038.988 0.019 -140038.969 10.152 0.002 10.154 0.000 140038.988
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).