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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 CH3CHOH (1-hydroxy-ethyl radical)

2009091E

QCISD(T)/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -153.6881023     -153.9139898     0.2258876     0.0000000 153.9139898
cm-1   14558.9     14083.0     475.8      
eV -4182.066 1.805 -4180.261 -4188.213 1.746 -4186.467 6.147 0.059 6.206 0.000 4188.213
A scaling factor of 0.9593 was used for the vibrational zero-point energy (VZPE).