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(T)/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0127374     -5145.3990670     0.3863296     0.0000000 5145.3990670
cm-1   182.8     160.2     22.6      
eV -140002.917 0.023 -140002.894 -140013.429 0.020 -140013.409 10.513 0.003 10.515 0.000 140013.429
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).