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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

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -37.9249729     -38.2961743     0.3712013     0.0000000 38.2961743
cm-1   1394.4     1334.9     59.6      
eV -1031.991 0.173 -1031.818 -1042.092 0.166 -1041.926 10.101 0.007 10.108 0.000 1042.092
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).