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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

LSDA/aug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -91.6133991     -92.1736113     0.5602122     0.0000000 92.1736113
cm-1   1036.1     1053.0     -16.9      
eV -2492.927 0.128 -2492.799 -2508.172 0.131 -2508.041 15.244 -0.002 15.242 0.000 2508.172
A scaling factor of 0.9887 was used for the vibrational zero-point energy (VZPE).