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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/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 -130.1147367     -130.4844662     0.3697296     0.0000000 130.4844662
cm-1   2802.2     2845.4     -43.2      
eV -3540.602 0.347 -3540.255 -3550.663 0.353 -3550.310 10.061 -0.005 10.055 0.000 3550.663
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).