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/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.3753280     -5147.7604119     0.3850839     0.0000000 5147.7604119
cm-1   184.0     160.8     23.2      
eV -140067.206 0.023 -140067.183 -140077.685 0.020 -140077.665 10.479 0.003 10.482 0.000 140077.685
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).