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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

CID/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -37.9878936     -38.3593132     0.3714196     0.0000000 38.3593132
cm-1   1371.2     1319.0     52.2      
eV -1033.703 0.170 -1033.533 -1043.810 0.164 -1043.646 10.107 0.006 10.113 0.000 1043.810
A scaling factor of 0.9237 was used for the vibrational zero-point energy (VZPE).