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

TPSSh/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.8427757     -5148.2260176     0.3832419     0.0000000 5148.2260176
cm-1   177.6     157.1     20.5      
eV -140079.926 0.022 -140079.904 -140090.354 0.019 -140090.335 10.429 0.003 10.431 0.000 140090.354
A scaling factor of 0.9652 was used for the vibrational zero-point energy (VZPE).