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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP4=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 -5139.6865732     -5140.0663033     0.3797301     0.0000000 5140.0663033
cm-1   172.9     157.7     15.2      
eV -139857.984 0.021 -139857.963 -139868.317 0.020 -139868.298 10.333 0.002 10.335 0.000 139868.317
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).