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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/cc-pVTZ-PP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -831.0369074     -831.4214932     0.3845857     0.0000000 831.4214932
cm-1   200.6     173.6     27.0      
eV -22613.664 0.025 -22613.639 -22624.129 0.022 -22624.108 10.465 0.003 10.468 0.000 22624.129
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).