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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

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 -37.9985766     -38.3751783     0.3766017     0.0000000 38.3751783
cm-1   1399.2     1372.7     26.5      
eV -1033.994 0.173 -1033.820 -1044.242 0.170 -1044.072 10.248 0.003 10.251 0.000 1044.242
A scaling factor of 0.9423 was used for the vibrational zero-point energy (VZPE).