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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

G3B3

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -1054.2100190     -1054.7431520     0.5331330     0.0000000 1054.7431520
cm-1   98.4     10.1     88.3      
eV -28686.513 0.012 -28686.501 -28701.021 0.001 -28701.020 14.507 0.011 14.518 0.000 28701.021
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).