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(T)=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.7028193     -5145.0892710     0.3864517     0.0000000 5145.0892710
cm-1   167.8     147.6     20.2      
eV -139994.483 0.021 -139994.462 -140004.999 0.018 -140004.981 10.516 0.003 10.518 0.000 140004.999
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).