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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 CN- (cyanide anion)

2009091E

G4

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.1851400     -92.6908230     0.5056830     0.0000000 92.6908230
cm-1   1031.0     1071.3     -40.3      
eV -2508.485 0.128 -2508.357 -2522.246 0.133 -2522.113 13.760 -0.005 13.755 0.000 2522.246
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).