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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 (hydrazine cation)

2009091E

BLYP/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.1927389     -92.7285686     0.5358296     0.0000000 92.7285686
cm-1   1005.0     1032.7     -27.7      
eV -2508.692 0.125 -2508.567 -2523.273 0.128 -2523.145 14.581 -0.003 14.577 0.000 2523.273
A scaling factor of 0.9975 was used for the vibrational zero-point energy (VZPE).