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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/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.0065295     -92.4748752     0.4683458     0.0000000 92.4748752
cm-1   1105.4     1362.5     -257.0      
eV -2503.625 0.137 -2503.488 -2516.369 0.169 -2516.200 12.744 -0.032 12.712 0.000 2516.369
A scaling factor of 0.9479 was used for the vibrational zero-point energy (VZPE).