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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 H2CO (Acetic acid)

2009091E

B2PLYP=FULL/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -113.3363294     -113.7208365     0.3845071     0.0000000 113.7208365
cm-1   5326.3     5888.6     -562.3      
eV -3084.038 0.660 -3083.378 -3094.501 0.730 -3093.771 10.463 -0.070 10.393 0.000 3094.501
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).