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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 OH (Hydroxyl radical)

2009091E

B1B95/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -74.8280094     -75.2772724     0.4492631     0.0000000 75.2772724
cm-1   1287.7     1577.7     -290.0      
eV -2036.174 0.160 -2036.014 -2048.399 0.196 -2048.203 12.225 -0.036 12.189 0.000 2048.399
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).