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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

TPSSh/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -108.9988541     -109.5685580     0.5697039     0.0000000 109.5685580
cm-1   1118.8     1172.5     -53.7      
eV -2966.010 0.139 -2965.871 -2981.512 0.145 -2981.367 15.502 -0.007 15.496 0.000 2981.512
A scaling factor of 0.9683 was used for the vibrational zero-point energy (VZPE).