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=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 -5144.6910080     -5145.0791266     0.3881186     0.0000000 5145.0791266
cm-1   176.1     152.7     23.5      
eV -139994.162 0.022 -139994.140 -140004.723 0.019 -140004.704 10.561 0.003 10.564 0.000 140004.723
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).