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

B2PLYP/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.2192101     -5147.6049818     0.3857718     0.0000000 5147.6049818
cm-1   174.4     156.6     17.8      
eV -140062.958 0.022 -140062.936 -140073.455 0.019 -140073.436 10.497 0.002 10.500 0.000 140073.455
A scaling factor of 0.961 was used for the vibrational zero-point energy (VZPE).