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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 NF2 (Difluoroamino radical)

2009091E

B2PLYP/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -253.8020155     -254.2251931     0.4231776     0.0000000 254.2251931
cm-1   1565.2     1265.9     299.3      
eV -6906.304 0.194 -6906.110 -6917.819 0.157 -6917.662 11.515 0.037 11.552 0.000 6917.819
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).