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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 HFCO (formyl fluoride)

2009091E

PBEPBE/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -213.1119742     -213.5496609     0.4376867     0.0000000 213.5496609
cm-1   3972.7     4402.3     -429.6      
eV -5799.072 0.493 -5798.579 -5810.982 0.546 -5810.436 11.910 -0.053 11.857 0.000 5810.982
A scaling factor of 0.9863 was used for the vibrational zero-point energy (VZPE).
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