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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

PBE1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5123.0460190     -5123.4241106     0.3780916     0.0000000 5123.4241106
cm-1   194.4     172.5     21.9      
eV -139405.172 0.024 -139405.148 -139415.460 0.021 -139415.439 10.288 0.003 10.291 0.000 139415.460
A scaling factor of 0.9604 was used for the vibrational zero-point energy (VZPE).