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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

QCISD/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6728706     -5145.0609653     0.3880947     0.0000000 5145.0609653
cm-1   175.8     152.5     23.3      
eV -139993.668 0.022 -139993.647 -140004.229 0.019 -140004.210 10.561 0.003 10.563 0.000 140004.229
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).