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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5147.4152608     -5147.8007423     0.3854815     0.0000000 5147.8007423
cm-1   192.5     168.8     23.7      
eV -140068.293 0.024 -140068.269 -140078.782 0.021 -140078.761 10.489 0.003 10.492 0.000 140078.782
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).