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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 H2 (Hydrogen diatomic)

2009091E

B97D3/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -0.6037242     -1.1750029     0.5712787     0.0000000 1.1750029
cm-1   830.0     2163.9     -1333.9      
eV -16.428 0.103 -16.325 -31.973 0.268 -31.705 15.545 -0.165 15.380 0.000 31.973
A scaling factor of 0.983 was used for the vibrational zero-point energy (VZPE).