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/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 -5147.9705089     -5148.3625657     0.3920568     0.0000000 5148.3625657
cm-1   183.8     159.2     24.6      
eV -140083.402 0.023 -140083.379 -140094.070 0.020 -140094.050 10.668 0.003 10.671 0.000 140094.070
A scaling factor of 0.9573 was used for the vibrational zero-point energy (VZPE).