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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 HCNCH2+ (2H-Azirine cation)

2009091E

QCISD/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.9645009     -132.3254484     0.3609475     0.0000000 132.3254484
cm-1   9004.8     9532.4     -527.5      
eV -3590.937 1.116 -3589.820 -3600.759 1.182 -3599.577 9.822 -0.065 9.756 0.000 3600.759
A scaling factor of 0.9687 was used for the vibrational zero-point energy (VZPE).