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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

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -19.2050405     -19.7756876     0.5706471     0.0000000 19.7756876
cm-1   1024.2     1085.6     -61.3      
eV -522.596 0.127 -522.469 -538.124 0.135 -537.989 15.528 -0.008 15.520 0.000 538.124
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).