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

QCISD(T)=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 -5139.6866974     -5140.0667362     0.3800388     0.0000000 5140.0667362
cm-1   181.0     161.5     19.6      
eV -139857.988 0.022 -139857.965 -139868.329 0.020 -139868.309 10.341 0.002 10.344 0.000 139868.329
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).