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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

MP4/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -75.0840441     -75.5361603     0.4521162     0.0000000 75.5361603
cm-1   1484.0     1748.7     -264.6      
eV -2043.141 0.184 -2042.957 -2055.443 0.217 -2055.227 12.303 -0.033 12.270 0.000 2055.443
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).