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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8224636     -130.1905520     0.3680884     0.0000000 130.1905520
cm-1   3010.7     3080.1     -69.5      
eV -3532.649 0.373 -3532.276 -3542.665 0.382 -3542.283 10.016 -0.009 10.008 0.000 3542.665
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).