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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

B97D3/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.0680326     -38.4663267     0.3982941     0.0000000 38.4663267
cm-1   1333.8     1349.3     -15.5      
eV -1035.884 0.165 -1035.718 -1046.722 0.167 -1046.555 10.838 -0.002 10.836 0.000 1046.722
A scaling factor of 0.986 was used for the vibrational zero-point energy (VZPE).