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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+ (hydrocyanonium cation)

2009091E

HF/CEP-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -15.8567605     -16.2441145     0.3873540     0.0000000 16.2441145
cm-1   5128.2     5209.8     -81.6      
eV -431.484 0.636 -430.849 -442.025 0.646 -441.379 10.540 -0.010 10.530 0.000 442.025
A scaling factor of 0.9014 was used for the vibrational zero-point energy (VZPE).