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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/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 -130.1022461     -130.4737423     0.3714962     0.0000000 130.4737423
cm-1   2991.2     3063.1     -71.9      
eV -3540.262 0.371 -3539.891 -3550.371 0.380 -3549.991 10.109 -0.009 10.100 0.000 3550.371
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).