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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091E

HF/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.4356838     -5144.8115949     0.3759111     0.0000000 5144.8115949
cm-1   188.3     158.7     29.6      
eV -139987.214 0.023 -139987.191 -139997.443 0.020 -139997.424 10.229 0.004 10.233 0.000 139997.443
A scaling factor of 0.9086 was used for the vibrational zero-point energy (VZPE).