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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 CH2- (methylene anion)

2009091E

LSDA/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.4916135     -38.8930030     0.4013895     0.0000000 38.8930030
cm-1   3425.3     3650.6     -225.3      
eV -1047.410 0.425 -1046.985 -1058.332 0.453 -1057.880 10.922 -0.028 10.894 0.000 1058.332
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).