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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 C4H8O2 (Hydroxyl radical)

2009091E

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.2463950     -75.7201777     0.4737828     0.0000000 75.7201777
cm-1   1468.9     1783.4     -314.6      
eV -2047.559 0.182 -2047.376 -2060.451 0.221 -2060.230 12.892 -0.039 12.853 0.000 2060.451
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).