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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5120.4150062     -5120.7871014     0.3720952     0.0000000 5120.7871014
cm-1   182.2     168.9     13.3      
eV -139333.578 0.023 -139333.556 -139343.703 0.021 -139343.683 10.125 0.002 10.127 0.000 139343.703
A scaling factor of 0.9513 was used for the vibrational zero-point energy (VZPE).