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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 (Argon diatomic)

2009091E

B3LYP/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -41.3455621     -41.8616840     0.5161219     0.0000000 41.8616840
cm-1   93.2     13.7     79.4      
eV -1125.070 0.012 -1125.058 -1139.114 0.002 -1139.113 14.044 0.010 14.054 0.000 1139.114
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).