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

LSDA/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.2203210     -5142.6253945     0.4050736     0.0000000 5142.6253945
cm-1   180.4     160.5     19.9      
eV -139926.931 0.022 -139926.909 -139937.954 0.020 -139937.934 11.023 0.002 11.025 0.000 139937.954
A scaling factor of 0.9887 was used for the vibrational zero-point energy (VZPE).