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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

MP2/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -37.9691923     -38.3521446     0.3829524     0.0000000 38.3521446
cm-1   1426.3     1394.8     31.5      
eV -1033.194 0.177 -1033.017 -1043.615 0.173 -1043.442 10.421 0.004 10.425 0.000 1043.615
A scaling factor of 0.9525 was used for the vibrational zero-point energy (VZPE).