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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- (formaldehyde anion)

2009091E

MP4/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -113.9320839     -114.3370144     0.4049305     0.0000000 114.3370144
cm-1   5194.6     5637.1     -442.5      
eV -3100.250 0.644 -3099.606 -3111.268 0.699 -3110.569 11.019 -0.055 10.964 0.000 3111.268
A scaling factor of 0.9692 was used for the vibrational zero-point energy (VZPE).