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

PBE1PBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.3490856     -5142.7348905     0.3858049     0.0000000 5142.7348905
cm-1   186.2     164.2     22.0      
eV -139930.435 0.023 -139930.412 -139940.933 0.020 -139940.913 10.498 0.003 10.501 0.000 139940.933
A scaling factor of 0.9503 was used for the vibrational zero-point energy (VZPE).