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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 N2 (Nitrogen diatomic)

2009091E

wB97X-D/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -108.9044076     -109.4948475     0.5904399     0.0000000 109.4948475
cm-1   1139.0     1189.5     -50.5      
eV -2963.440 0.141 -2963.298 -2979.506 0.147 -2979.359 16.067 -0.006 16.060 0.000 2979.506
A scaling factor of 0.9526 was used for the vibrational zero-point energy (VZPE).