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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 anion)

2009091E

CCD/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -108.6868928     -109.2521993     0.5653065     0.0000000 109.2521993
cm-1   1077.0     1188.8     -111.9      
eV -2957.521 0.134 -2957.387 -2972.904 0.147 -2972.756 15.383 -0.014 15.369 0.000 2972.904
A scaling factor of 0.9376 was used for the vibrational zero-point energy (VZPE).