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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CID/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5144.9435356     -5145.3290097     0.3854741     0.0000000 5145.3290097
cm-1   186.7     161.3     25.5      
eV -140001.033 0.023 -140001.010 -140011.523 0.020 -140011.503 10.489 0.003 10.492 0.000 140011.523
A scaling factor of 0.9265 was used for the vibrational zero-point energy (VZPE).