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/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0351749     -5148.4217719     0.3865970     0.0000000 5148.4217719
cm-1   188.4     163.2     25.2      
eV -140085.161 0.023 -140085.138 -140095.681 0.020 -140095.661 10.520 0.003 10.523 0.000 140095.681
A scaling factor of 0.9552 was used for the vibrational zero-point energy (VZPE).