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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 HCNH (methyleneazane)

2009091E

B3LYPultrafine/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -93.7435520     -94.0096144     0.2660624     0.0000000 94.0096144
cm-1   5901.0     5463.4     437.5      
eV -2550.892 0.732 -2550.160 -2558.132 0.677 -2557.454 7.240 0.054 7.294 0.000 2558.132
A scaling factor of 0.9675 was used for the vibrational zero-point energy (VZPE).