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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 CH3CN- (acetonitrile anion)

2009091E

CID/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -131.0326257     -131.4675033     0.4348776     0.0000000 131.4675033
cm-1   8906.7     9644.9     -738.3      
eV -3565.579 1.104 -3564.475 -3577.413 1.196 -3576.217 11.834 -0.092 11.742 0.000 3577.413
A scaling factor of 0.9305 was used for the vibrational zero-point energy (VZPE).