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

MP3=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5119.8112298     -5120.1816991     0.3704693     0.0000000 5120.1816991
cm-1   137.9     139.3     -1.4      
eV -139317.149 0.017 -139317.132 -139327.230 0.017 -139327.212 10.081 -0.000 10.081 0.000 139327.230
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).