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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 (boron monoxide anion)

2009091E

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -98.4731365     -98.9611075     0.4879709     0.0000000 98.9611075
cm-1   929.7     882.2     47.6      
eV -2679.590 0.115 -2679.475 -2692.869 0.109 -2692.759 13.278 0.006 13.284 0.000 2692.869
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).