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-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0744221     -5145.4618827     0.3874606     0.0000000 5145.4618827
cm-1   183.1     159.3     23.8      
eV -140004.595 0.023 -140004.572 -140015.138 0.020 -140015.119 10.543 0.003 10.546 0.000 140015.138
A scaling factor of 0.9481 was used for the vibrational zero-point energy (VZPE).