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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

LSDA/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5142.2173568     -5142.6224380     0.4050812     0.0000000 5142.6224380
cm-1   179.6     159.0     20.6      
eV -139926.850 0.022 -139926.828 -139937.873 0.020 -139937.853 11.023 0.003 11.025 0.000 139937.873
A scaling factor of 0.9837 was used for the vibrational zero-point energy (VZPE).