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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6309320     -5140.0153131     0.3843812     0.0000000 5140.0153131
cm-1   171.9     158.3     13.6      
eV -139856.470 0.021 -139856.449 -139866.930 0.020 -139866.910 10.460 0.002 10.461 0.000 139866.930
A scaling factor of 0.9406 was used for the vibrational zero-point energy (VZPE).