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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 cation)

2009091E

CISD/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2398.2321202     -2398.5726782     0.3405580     0.0000000 2398.5726782
cm-1   2631.4     2683.8     -52.4      
eV -65259.215 0.326 -65258.889 -65268.482 0.333 -65268.149 9.267 -0.006 9.261 0.000 65268.482
A scaling factor of 0.9378 was used for the vibrational zero-point energy (VZPE).