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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9806106     -5145.3679438     0.3873332     0.0000000 5145.3679438
cm-1   179.7     162.6     17.1      
eV -140002.042 0.022 -140002.020 -140012.582 0.020 -140012.562 10.540 0.002 10.542 0.000 140012.582
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).