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/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.2781286     -5145.6696530     0.3915244     0.0000000 5145.6696530
cm-1   198.1     172.1     26.1      
eV -140010.138 0.025 -140010.114 -140020.792 0.021 -140020.771 10.654 0.003 10.657 0.000 140020.792
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).