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

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5148.2119071     -5148.6024848     0.3905777     0.0000000 5148.6024848
cm-1   179.9     157.7     22.3      
eV -140089.970 0.022 -140089.948 -140100.599 0.020 -140100.579 10.628 0.003 10.631 0.000 140100.599
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).