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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 (Bromine monochloride)

2009091E

M06-2X/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -3019.7188975     -3020.1246164     0.4057189     0.0000000 3020.1246164
cm-1   248.8     216.1     32.7      
eV -82170.730 0.031 -82170.699 -82181.770 0.027 -82181.743 11.040 0.004 11.044 0.000 82181.770
A scaling factor of 0.9472 was used for the vibrational zero-point energy (VZPE).