return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for Br2 (Bromine diatomic)

2009091408

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -5139.6605617     -5140.0420487     0.3814870     0.0000000 5140.0420487
cm-1   174.1     161.9     12.2      
eV -139857.276 0.022 -139857.255 -139867.657 0.020 -139867.637 10.381 0.002 10.382 0.000 139867.657
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).