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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)

2009091E

BLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.7627812     -39.1386766     0.3758954     0.0000000 39.1386766
cm-1   3452.3     3659.8     -207.5      
eV -1054.789 0.428 -1054.361 -1065.018 0.454 -1064.564 10.229 -0.026 10.203 0.000 1065.018
A scaling factor of 0.9961 was used for the vibrational zero-point energy (VZPE).