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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBE1PBE/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0144205     -130.3830862     0.3686657     0.0000000 130.3830862
cm-1   3014.3     3100.3     -85.9      
eV -3537.872 0.374 -3537.499 -3547.904 0.384 -3547.520 10.032 -0.011 10.021 0.000 3547.904
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).