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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

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -253.8510198     -254.2830382     0.4320184     0.0000000 254.2830382
cm-1   1653.2     1296.0     357.2      
eV -6907.638 0.205 -6907.433 -6919.393 0.161 -6919.233 11.756 0.044 11.800 0.000 6919.393
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).