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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 ClF (Chlorine monofluoride)

2009091E

PBE1PBE/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -552.8769916     -553.2867338     0.4097422     0.0000000 553.2867338
cm-1   420.8     399.8     21.1      
eV -15044.548 0.052 -15044.496 -15055.698 0.050 -15055.648 11.150 0.003 11.152 0.000 15055.698
A scaling factor of 0.8821 was used for the vibrational zero-point energy (VZPE).