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

B97D3/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5150.5566859     -5150.9365317     0.3798459     0.0000000 5150.9365317
cm-1   163.5     144.3     19.2      
eV -140153.775 0.020 -140153.755 -140164.111 0.018 -140164.093 10.336 0.002 10.339 0.000 140164.111
A scaling factor of 0.9856 was used for the vibrational zero-point energy (VZPE).