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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0571264     -130.4242528     0.3671264     0.0000000 130.4242528
cm-1   2907.2     2962.3     -55.1      
eV -3539.034 0.360 -3538.674 -3549.024 0.367 -3548.657 9.990 -0.007 9.983 0.000 3549.024
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).