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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

HF/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.5439315     -5144.9151325     0.3712010     -5144.5389416 0.3761909
cm-1   193.2     162.1     31.1      
eV -139990.160 0.024 -139990.136 -140000.261 0.020 -140000.241 10.101 0.004 10.105 -139990.024 10.237
A scaling factor of 0.9101 was used for the vibrational zero-point energy (VZPE).