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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 (Hydrogen cyanide anion)

2009091E

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.6793367     -93.1586170     0.4792803     0.0000000 93.1586170
cm-1   3812.1     3420.9     391.2      
eV -2521.933 0.473 -2521.460 -2534.975 0.424 -2534.551 13.042 0.049 13.090 0.000 2534.975
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).