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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 H2Se (Hydrogen selenide)

2009091E

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2399.8153230     -2400.1701916     0.3548686     0.0000000 2400.1701916
cm-1   2838.3     2878.5     -40.2      
eV -65302.296 0.352 -65301.944 -65311.952 0.357 -65311.596 9.656 -0.005 9.651 0.000 65311.952
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).