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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 Ar2 (Argon diatomic)

2009091E

PBE1PBE/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1054.2258532     -1054.7421308     0.5162775     0.0000000 1054.7421308
cm-1   104.3     15.5     88.8      
eV -28686.944 0.013 -28686.931 -28700.993 0.002 -28700.991 14.049 0.011 14.060 0.000 28700.993
A scaling factor of 0.9596 was used for the vibrational zero-point energy (VZPE).