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/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6501161     -5145.0374065     0.3872904     0.0000000 5145.0374065
cm-1   165.3     151.8     13.6      
eV -139993.049 0.020 -139993.029 -140003.588 0.019 -140003.569 10.539 0.002 10.540 0.000 140003.588
A scaling factor of 0.959 was used for the vibrational zero-point energy (VZPE).