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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 BO (boron monoxide)

2009091E

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.3110692     -99.7808481     0.4697789     0.0000000 99.7808481
cm-1   844.6     906.3     -61.7      
eV -2702.392 0.105 -2702.287 -2715.175 0.112 -2715.063 12.783 -0.008 12.776 0.000 2715.175
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).