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

MP4/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -831.1037156     -831.4897786     0.3860630     0.0000000 831.4897786
cm-1   180.4     162.8     17.6      
eV -22615.482 0.022 -22615.460 -22625.988 0.020 -22625.967 10.505 0.002 10.507 0.000 22625.988
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).