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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 anion)

2009091E

CCD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -113.8057626     -114.2016681     0.3959056     0.0000000 114.2016681
cm-1   5301.3     5697.1     -395.8      
eV -3096.812 0.657 -3096.155 -3107.585 0.706 -3106.879 10.773 -0.049 10.724 0.000 3107.585
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).