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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)

2009091E

wB97X-D/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 -99.5454426     -100.0260153     0.4805727     0.0000000 100.0260153
cm-1   955.4     923.0     32.4      
eV -2708.769 0.118 -2708.651 -2721.846 0.114 -2721.732 13.077 0.004 13.081 0.000 2721.846
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).