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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 (Formaldehyde)

2009091E

CCSD/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -113.8739605     -114.2621773     0.3882169     0.0000000 114.2621773
cm-1   5117.4     5649.1     -531.6      
eV -3098.668 0.634 -3098.034 -3109.232 0.700 -3108.532 10.564 -0.066 10.498 0.000 3109.232
A scaling factor of 0.9455 was used for the vibrational zero-point energy (VZPE).