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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

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.1832239     -93.5448237     0.3615998     0.0000000 93.5448237
cm-1   4707.8     5604.9     -897.1      
eV -2535.644 0.584 -2535.061 -2545.484 0.695 -2544.789 9.840 -0.111 9.728 0.000 2545.484
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).