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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 (formyl fluoride cation)

2009091E

mPW1PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -212.0896108     -212.5323982     0.4427874     0.0000000 212.5323982
cm-1   4071.8     4453.1     -381.3      
eV -5771.252 0.505 -5770.747 -5783.301 0.552 -5782.749 12.049 -0.047 12.002 0.000 5783.301
A scaling factor of 0.9546 was used for the vibrational zero-point energy (VZPE).