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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5146.9997661     -5147.3846328     0.3848668     0.0000000 5147.3846328
cm-1   167.7     151.0     16.7      
eV -140056.986 0.021 -140056.966 -140067.459 0.019 -140067.440 10.473 0.002 10.475 0.000 140067.459
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).