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

wB97X-D/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.7417664     -5124.1230902     0.3813238     0.0000000 5124.1230902
cm-1   195.3     173.0     22.3      
eV -139424.104 0.024 -139424.080 -139434.480 0.021 -139434.459 10.376 0.003 10.379 0.000 139434.480
A scaling factor of 0.9478 was used for the vibrational zero-point energy (VZPE).