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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

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -253.2327285     -253.6427887     0.4100602     -253.2154553 0.4273334
cm-1   1636.9     1294.3     342.6      
eV -6890.813 0.203 -6890.610 -6901.971 0.160 -6901.811 11.158 0.042 11.201 -6890.343 11.628
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).