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

M06-2X/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.1613704     -5143.5607766     0.3994062     0.0000000 5143.5607766
cm-1   191.2     168.1     23.1      
eV -139952.538 0.024 -139952.515 -139963.407 0.021 -139963.386 10.868 0.003 10.871 0.000 139963.407
A scaling factor of 0.9522 was used for the vibrational zero-point energy (VZPE).