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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

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -108.0154526     -108.5382573     0.5228047     0.0000000 108.5382573
cm-1   847.1     881.5     -34.4      
eV -2939.250 0.105 -2939.145 -2953.476 0.109 -2953.367 14.226 -0.004 14.222 0.000 2953.476
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).