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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1011157     -130.4799913     0.3788756     0.0000000 130.4799913
cm-1   2884.0     2955.3     -71.2      
eV -3540.231 0.358 -3539.874 -3550.541 0.366 -3550.175 10.310 -0.009 10.301 0.000 3550.541
A scaling factor of 0.9642 was used for the vibrational zero-point energy (VZPE).