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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 NH2+ (Amino cation)

2009091E

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -55.4697848     -55.8789813     0.4091966     0.0000000 55.8789813
cm-1   3557.0     4002.1     -445.1      
eV -1509.410 0.441 -1508.969 -1520.544 0.496 -1520.048 11.135 -0.055 11.080 0.000 1520.544
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).