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/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5118.0322755     -5118.4235405     0.3912650     0.0000000 5118.4235405
cm-1   195.7     177.0     18.7      
eV -139268.741 0.024 -139268.717 -139279.388 0.022 -139279.366 10.647 0.002 10.649 0.000 139279.388
A scaling factor of 0.982 was used for the vibrational zero-point energy (VZPE).