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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0608805     -130.4274664     0.3665858     0.0000000 130.4274664
cm-1   2895.7     2942.0     -46.3      
eV -3539.137 0.359 -3538.778 -3549.112 0.365 -3548.747 9.975 -0.006 9.970 0.000 3549.112
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).