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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CBS-Q

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5145.3315050     -5145.7414300     0.4099250     0.0000000 5145.7414300
cm-1   216.9     182.5     34.3      
eV -140011.591 0.027 -140011.564 -140022.745 0.023 -140022.723 11.155 0.004 11.159 0.000 140022.745
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).