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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 (nitrogen diatomic anion)

2009091E

PBEPBE/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -108.8463985     -109.4112819     0.5648834     0.0000000 109.4112819
cm-1   1126.9     1165.9     -39.0      
eV -2961.861 0.140 -2961.721 -2977.232 0.145 -2977.088 15.371 -0.005 15.366 0.000 2977.232
A scaling factor of 0.9886 was used for the vibrational zero-point energy (VZPE).