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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 HCN- (Hydrogen cyanide anion)

2009091E

MP4=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.7662467     -93.2624730     0.4962263     0.0000000 93.2624730
cm-1   3914.4     3352.5     561.9      
eV -2524.298 0.485 -2523.813 -2537.801 0.416 -2537.385 13.503 0.070 13.573 0.000 2537.801
A scaling factor of 0.9615 was used for the vibrational zero-point energy (VZPE).