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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 AlO (Aluminum monoxide)

2009091E

HF/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -316.3365086     -316.7221778     0.3856692     -316.3348845 0.3872933
cm-1   361.7     363.6     -1.9      
eV -8607.954 0.045 -8607.909 -8618.449 0.045 -8618.404 10.495 -0.000 10.494 -8607.910 10.539
A scaling factor of 0.8985 was used for the vibrational zero-point energy (VZPE).