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

QCISD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5140.0682499     -5140.4525242     0.3842743     0.0000000 5140.4525242
cm-1   182.6     157.2     25.4      
eV -139868.370 0.023 -139868.348 -139878.827 0.019 -139878.807 10.457 0.003 10.460 0.000 139878.827
A scaling factor of 0.9474 was used for the vibrational zero-point energy (VZPE).