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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

HF/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 -37.8982314     -38.2709340     0.3727025     -37.8982276 0.3727064
cm-1   1412.4     1379.9     32.5      
eV -1031.263 0.175 -1031.088 -1041.405 0.171 -1041.234 10.142 0.004 10.146 -1031.263 10.142
A scaling factor of 0.9042 was used for the vibrational zero-point energy (VZPE).