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

MP2/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5140.0389818     -5140.4221462     0.3831644     0.0000000 5140.4221462
cm-1   180.1     162.7     17.4      
eV -139867.574 0.022 -139867.551 -139878.000 0.020 -139877.980 10.426 0.002 10.429 0.000 139878.000
A scaling factor of 0.9445 was used for the vibrational zero-point energy (VZPE).