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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 P (Chlorine monofluoride)

2009091E

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -558.7044554     -559.1502409     0.4457855     0.0000000 559.1502409
cm-1   420.0     364.5     55.4      
eV -15203.121 0.052 -15203.069 -15215.252 0.045 -15215.207 12.130 0.007 12.137 0.000 15215.252
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).