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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 HOCO (Hydrocarboxyl radical)

2009091E

QCISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -187.1231001     -187.3967339     0.2736338     0.0000000 187.3967339
cm-1   4268.1     4131.8     136.3      
eV -5091.879 0.529 -5091.349 -5099.324 0.512 -5098.812 7.446 0.017 7.463 0.000 5099.324
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).