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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 anion)

2009091E

PBEPBE/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.4389372     -99.9138570     0.4749198     0.0000000 99.9138570
cm-1   910.8     906.7     4.0      
eV -2705.871 0.113 -2705.758 -2718.794 0.112 -2718.682 12.923 0.000 12.924 0.000 2718.794
A scaling factor of 0.9942 was used for the vibrational zero-point energy (VZPE).