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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 CuF (Cyano radical)

2009091E

mPW1PW91/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -92.1439188     -92.7041076     0.5601888     0.0000000 92.7041076
cm-1   1013.2     1045.2     -32.0      
eV -2507.364 0.126 -2507.238 -2522.607 0.130 -2522.477 15.244 -0.004 15.240 0.000 2522.607
A scaling factor of 0.9567 was used for the vibrational zero-point energy (VZPE).