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/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.2190086     -5139.6035679     0.3845593     0.0000000 5139.6035679
cm-1   132.8     134.4     -1.6      
eV -139845.261 0.016 -139845.245 -139855.726 0.017 -139855.709 10.464 -0.000 10.464 0.000 139855.726
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).