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

HSEh1PBE/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.0060844     -5142.4089447     0.4028603     0.0000000 5142.4089447
cm-1   147.5     140.2     7.4      
eV -139921.101 0.018 -139921.083 -139932.064 0.017 -139932.046 10.962 0.001 10.963 0.000 139932.064
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).