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

MP2/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5089.0585647     -5089.3445580     0.2859933     0.0000000 5089.3445580
cm-1   167.0     175.1     -8.1      
eV -138480.326 0.021 -138480.305 -138488.108 0.022 -138488.087 7.782 -0.001 7.781 0.000 138488.108
A scaling factor of 0.8719 was used for the vibrational zero-point energy (VZPE).