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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CISD/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 -5144.6472488     -5145.0333430     0.3860942     0.0000000 5145.0333430
cm-1   184.4     159.7     24.7      
eV -139992.971 0.023 -139992.948 -140003.477 0.020 -140003.457 10.506 0.003 10.509 0.000 140003.477
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).