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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B3LYPultrafine/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 -5148.0677060     -5148.4540934     0.3863874     0.0000000 5148.4540934
cm-1   180.3     158.5     21.8      
eV -140086.046 0.022 -140086.024 -140096.561 0.020 -140096.541 10.514 0.003 10.517 0.000 140096.561
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).