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

CISD/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9466160     -5145.3314231     0.3848071     0.0000000 5145.3314231
cm-1   186.9     161.8     25.1      
eV -140001.117 0.023 -140001.094 -140011.588 0.020 -140011.568 10.471 0.003 10.474 0.000 140011.588
A scaling factor of 0.9298 was used for the vibrational zero-point energy (VZPE).