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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD(T)/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6792961     -5145.0659086     0.3866125     0.0000000 5145.0659086
cm-1   162.1     142.1     19.9      
eV -139993.843 0.020 -139993.823 -140004.363 0.018 -140004.346 10.520 0.002 10.523 0.000 140004.363
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).