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

B1B95/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5143.6580171     -5144.0486680     0.3906509     0.0000000 5144.0486680
cm-1   186.7     163.1     23.7      
eV -139966.053 0.023 -139966.030 -139976.683 0.020 -139976.663 10.630 0.003 10.633 0.000 139976.683
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).