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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B97D3/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0458733     -130.4082231     0.3623498     0.0000000 130.4082231
cm-1   2915.1     2879.2     35.9      
eV -3538.728 0.361 -3538.367 -3548.588 0.357 -3548.231 9.860 0.004 9.864 0.000 3548.588
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).