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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.0884075     -5145.4768955     0.3884880     0.0000000 5145.4768955
cm-1   180.7     165.1     15.7      
eV -140004.976 0.022 -140004.953 -140015.547 0.020 -140015.526 10.571 0.002 10.573 0.000 140015.547
A scaling factor of 0.9514 was used for the vibrational zero-point energy (VZPE).