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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

B3LYP/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.7767654     -39.1541582     0.3773928     0.0000000 39.1541582
cm-1   3444.5     3664.0     -219.4      
eV -1055.169 0.427 -1054.742 -1065.439 0.454 -1064.985 10.269 -0.027 10.242 0.000 1065.439
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).