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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/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -37.9001506     -38.2713452     0.3711946     0.0000000 38.2713452
cm-1   1393.9     1370.9     23.1      
eV -1031.316 0.173 -1031.143 -1041.416 0.170 -1041.246 10.101 0.003 10.104 0.000 1041.416
A scaling factor of 0.9055 was used for the vibrational zero-point energy (VZPE).