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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 H2CN (Dihydrogen cyanide radical)

2009091E

HF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.5283624     -92.9064960     0.3781336     -92.5210349 0.3854611
cm-1   5038.0     5212.6     -174.6      
eV -2517.825 0.625 -2517.200 -2528.114 0.646 -2527.468 10.290 -0.022 10.268 -2517.625 10.489
A scaling factor of 0.9056 was used for the vibrational zero-point energy (VZPE).