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

CCSD/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -831.0820082     -831.4699694     0.3879613     0.0000000 831.4699694
cm-1   182.2     158.2     24.0      
eV -22614.892 0.023 -22614.869 -22625.449 0.020 -22625.429 10.557 0.003 10.560 0.000 22625.449
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).