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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 (methylidyne anion)

2009091E

HF/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -37.9083179     -38.2826260     0.3743081     0.0000000 38.2826260
cm-1   1385.3     1374.5     10.8      
eV -1031.538 0.172 -1031.366 -1041.723 0.170 -1041.553 10.185 0.001 10.187 0.000 1041.723
A scaling factor of 0.9064 was used for the vibrational zero-point energy (VZPE).