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)/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6342427     -5140.0145988     0.3803561     0.0000000 5140.0145988
cm-1   170.2     151.8     18.4      
eV -139856.560 0.021 -139856.539 -139866.910 0.019 -139866.891 10.350 0.002 10.352 0.000 139866.910
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).