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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

wB97X-D/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.0778413     -38.4756138     0.3977725     0.0000000 38.4756138
cm-1   1355.8     1362.6     -6.8      
eV -1036.151 0.168 -1035.983 -1046.975 0.169 -1046.806 10.824 -0.001 10.823 0.000 1046.975
A scaling factor of 0.955 was used for the vibrational zero-point energy (VZPE).