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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8339686     -130.1926282     0.3586596     0.0000000 130.1926282
cm-1   2942.3     2986.9     -44.6      
eV -3532.962 0.365 -3532.597 -3542.722 0.370 -3542.351 9.760 -0.006 9.754 0.000 3542.722
A scaling factor of 0.9535 was used for the vibrational zero-point energy (VZPE).