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/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.0772738     -5148.4715690     0.3942952     0.0000000 5148.4715690
cm-1   197.0     172.7     24.3      
eV -140086.307 0.024 -140086.282 -140097.036 0.021 -140097.015 10.729 0.003 10.732 0.000 140097.036
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).