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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

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -0.6109027     -1.1761507     0.5652480     0.0000000 1.1761507
cm-1   1020.1     2119.9     -1099.7      
eV -16.624 0.126 -16.497 -32.005 0.263 -31.742 15.381 -0.136 15.245 0.000 32.005
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).
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