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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 CH2OH (Hydroxymethyl radical)

2009091E

CCSD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -114.4632506     -114.7177107     0.2544600     0.0000000 114.7177107
cm-1   8535.0     7870.7     664.3      
eV -3114.703 1.058 -3113.645 -3121.628 0.976 -3120.652 6.924 0.082 7.007 0.000 3121.628
A scaling factor of 0.9443 was used for the vibrational zero-point energy (VZPE).
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