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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 C6H5CHO (boron monoxide)

2009091E

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -17.8728810     -18.3667948     0.4939138     0.0000000 18.3667948
cm-1   973.7     922.4     51.2      
eV -486.346 0.121 -486.225 -499.786 0.114 -499.672 13.440 0.006 13.446 0.000 499.786
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).