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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

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -108.7240339     -109.2764817     0.5524479     0.0000000 109.2764817
cm-1   1068.8     1144.6     -75.8      
eV -2958.531 0.133 -2958.399 -2973.564 0.142 -2973.422 15.033 -0.009 15.023 0.000 2973.564
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).