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

MP2/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9737537     -5145.3612051     0.3874513     -5144.9716460 0.3895591
cm-1   178.8     163.0     15.8      
eV -140001.856 0.022 -140001.834 -140012.399 0.020 -140012.379 10.543 0.002 10.545 -140001.798 10.600
A scaling factor of 0.9495 was used for the vibrational zero-point energy (VZPE).