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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 H2COO (Dioxymethyl radical)

2009091E

MP2=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -187.5359496     -187.8509178     0.3149683     0.0000000 187.8509178
cm-1   7041.2     6268.5     772.8      
eV -5103.113 0.873 -5102.240 -5111.683 0.777 -5110.906 8.571 0.096 8.667 0.000 5111.683
A scaling factor of 0.948 was used for the vibrational zero-point energy (VZPE).