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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

CCSD/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 -5144.6723574     -5145.0606310     0.3882736     0.0000000 5145.0606310
cm-1   176.1     152.5     23.6      
eV -139993.654 0.022 -139993.633 -140004.220 0.019 -140004.201 10.565 0.003 10.568 0.000 140004.220
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).