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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.6538337     -5145.0411136     0.3872799     0.0000000 5145.0411136
cm-1   172.0     158.2     13.8      
eV -139993.150 0.021 -139993.129 -140003.689 0.020 -140003.669 10.538 0.002 10.540 0.000 140003.689
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).