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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0769270     -130.4422266     0.3652996     0.0000000 130.4422266
cm-1   2904.8     2964.6     -59.7      
eV -3539.573 0.360 -3539.213 -3549.513 0.368 -3549.146 9.940 -0.007 9.933 0.000 3549.513
A scaling factor of 0.9547 was used for the vibrational zero-point energy (VZPE).