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/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2579270     -5147.6472010     0.3892740     0.0000000 5147.6472010
cm-1   180.4     157.8     22.6      
eV -140064.011 0.022 -140063.989 -140074.604 0.020 -140074.584 10.593 0.003 10.595 0.000 140074.604
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).