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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

QCISD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2398.5481844     -2398.8955728     0.3473884     0.0000000 2398.8955728
cm-1   2820.0     2913.8     -93.8      
eV -65267.815 0.350 -65267.466 -65277.268 0.361 -65276.907 9.453 -0.012 9.441 0.000 65277.268
A scaling factor of 0.9454 was used for the vibrational zero-point energy (VZPE).