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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

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -252.7517475     -253.1830913     0.4313438     0.0000000 253.1830913
cm-1   1603.7     1313.4     290.3      
eV -6877.725 0.199 -6877.526 -6889.462 0.163 -6889.299 11.737 0.036 11.773 0.000 6889.462
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).