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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

mPW1PW91/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.7612285     -39.1451303     0.3839018     0.0000000 39.1451303
cm-1   3462.0     3653.0     -191.0      
eV -1054.747 0.429 -1054.317 -1065.193 0.453 -1064.740 10.446 -0.024 10.423 0.000 1065.193
A scaling factor of 0.9583 was used for the vibrational zero-point energy (VZPE).