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

LSDA/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.2163830     -5142.6194427     0.4030597     0.0000000 5142.6194427
cm-1   180.9     160.5     20.3      
eV -139926.824 0.022 -139926.801 -139937.792 0.020 -139937.772 10.968 0.003 10.970 0.000 139937.792
A scaling factor of 0.989 was used for the vibrational zero-point energy (VZPE).