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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 (Cyano radical)

2009091E

MP2=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -91.9793381     -92.4419631     0.4626249     0.0000000 92.4419631
cm-1   1103.6     1351.4     -247.8      
eV -2502.885 0.137 -2502.748 -2515.474 0.168 -2515.306 12.589 -0.031 12.558 0.000 2515.474
A scaling factor of 0.9422 was used for the vibrational zero-point energy (VZPE).