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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/6-311+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 -130.1133318     -130.4841776     0.3708458     0.0000000 130.4841776
cm-1   3037.0     3121.1     -84.1      
eV -3540.564 0.377 -3540.187 -3550.655 0.387 -3550.268 10.091 -0.010 10.081 0.000 3550.655
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).