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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0808467     -130.4499009     0.3690542     0.0000000 130.4499009
cm-1   3000.0     3064.2     -64.2      
eV -3539.680 0.372 -3539.308 -3549.722 0.380 -3549.342 10.042 -0.008 10.035 0.000 3549.722
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).