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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

B2PLYP=FULL/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5141.7269258     -5142.1202041     0.3932784     0.0000000 5142.1202041
cm-1   139.7     141.0     -1.3      
eV -139913.505 0.017 -139913.488 -139924.207 0.017 -139924.189 10.702 -0.000 10.701 0.000 139924.207
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).