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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 anion)

2009091E

QCISD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -99.3030473     -99.7628169     0.4597696     0.0000000 99.7628169
cm-1   918.6     886.1     32.5      
eV -2702.173 0.114 -2702.059 -2714.684 0.110 -2714.574 12.511 0.004 12.515 0.000 2714.684
A scaling factor of 0.9414 was used for the vibrational zero-point energy (VZPE).