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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 CH3- (methyl anion)

2009091E

B2PLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -39.4257871     -39.7762197     0.3504326     0.0000000 39.7762197
cm-1   6685.6     6291.8     393.8      
eV -1072.830 0.829 -1072.001 -1082.366 0.780 -1081.586 9.536 0.049 9.585 0.000 1082.366
A scaling factor of 0.9492 was used for the vibrational zero-point energy (VZPE).