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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

B3LYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.5803969     -100.0656993     0.4853023     -99.5801236 0.4855757
cm-1   939.5     927.1     12.4      
eV -2709.720 0.116 -2709.604 -2722.926 0.115 -2722.811 13.206 0.002 13.207 -2709.713 13.213
A scaling factor of 0.9666 was used for the vibrational zero-point energy (VZPE).