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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

MP3=FULL/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -38.7060683     -39.0856543     0.3795860     0.0000000 39.0856543
cm-1   3431.7     3624.3     -192.5      
eV -1053.246 0.425 -1052.820 -1063.575 0.449 -1063.125 10.329 -0.024 10.305 0.000 1063.575
A scaling factor of 0.9326 was used for the vibrational zero-point energy (VZPE).