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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 BCl (boron monochloride)

2009091E

G4

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -484.4874260     -484.8558060     0.3683800     0.0000000 484.8558060
cm-1   562.6     403.6     159.1      
eV -13183.573 0.070 -13183.504 -13193.597 0.050 -13193.547 10.024 0.020 10.044 0.000 13193.597
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).