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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
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for for (Cyano radical)

2009091E

CID/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -91.8074315     -92.3125910     0.5051595     0.0000000 92.3125910
cm-1   1021.3     1072.2     -50.9      
eV -2498.207 0.127 -2498.081 -2511.953 0.133 -2511.820 13.746 -0.006 13.740 0.000 2511.953
A scaling factor of 0.9352 was used for the vibrational zero-point energy (VZPE).