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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0486020     -130.4190447     0.3704427     0.0000000 130.4190447
cm-1   2905.6     2939.9     -34.3      
eV -3538.802 0.360 -3538.442 -3548.883 0.365 -3548.518 10.080 -0.004 10.076 0.000 3548.883
A scaling factor of 0.9584 was used for the vibrational zero-point energy (VZPE).