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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

MP2/SDD

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.2038454     -99.6609463     0.4571009     0.0000000 99.6609463
cm-1   778.0     889.0     -111.0      
eV -2699.474 0.096 -2699.377 -2711.912 0.110 -2711.802 12.438 -0.014 12.425 0.000 2711.912
A scaling factor of 0.9653 was used for the vibrational zero-point energy (VZPE).