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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6286976     -5145.0112720     0.3825744     0.0000000 5145.0112720
cm-1   167.0     154.4     12.6      
eV -139992.466 0.021 -139992.446 -140002.877 0.019 -140002.858 10.410 0.002 10.412 0.000 140002.877
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).