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/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9923133     -5145.3805110     0.3881977     0.0000000 5145.3805110
cm-1   180.1     156.3     23.8      
eV -140002.361 0.022 -140002.338 -140012.924 0.019 -140012.905 10.563 0.003 10.566 0.000 140012.924
A scaling factor of 0.9412 was used for the vibrational zero-point energy (VZPE).