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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.3140926     -129.6875894     0.3734968     0.0000000 129.6875894
cm-1   2688.3     2706.8     -18.4      
eV -3518.815 0.333 -3518.482 -3528.979 0.336 -3528.643 10.163 -0.002 10.161 0.000 3528.979
A scaling factor of 0.9496 was used for the vibrational zero-point energy (VZPE).