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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 NF3- (Nitrogen trifluoride anion)

2009091E

B3LYP/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -348.7534841     -349.0822925     0.3288084     0.0000000 349.0822925
cm-1   2126.7     2149.8     -23.1      
eV -9490.065 0.264 -9489.801 -9499.012 0.267 -9498.746 8.947 -0.003 8.944 0.000 9499.012
A scaling factor of 0.8924 was used for the vibrational zero-point energy (VZPE).