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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 (cyanide 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 -91.3993735     -91.8385971     0.4392237     0.0000000 91.8385971
cm-1   1166.4     1247.4     -81.0      
eV -2487.103 0.145 -2486.959 -2499.055 0.155 -2498.901 11.952 -0.010 11.942 0.000 2499.055
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).