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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 CH- (methylidyne anion)

2009091E

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.0004235     -38.3782193     0.3777958     0.0000000 38.3782193
cm-1   1392.9     1356.9     36.0      
eV -1034.044 0.173 -1033.871 -1044.324 0.168 -1044.156 10.280 0.004 10.285 0.000 1044.324
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).