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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 cation)

2009091E

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -253.7368061     -254.1539974     0.4171913     0.0000000 254.1539974
cm-1   1511.6     1222.3     289.4      
eV -6904.530 0.187 -6904.342 -6915.882 0.152 -6915.730 11.352 0.036 11.388 0.000 6915.882
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).