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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4189974     -129.8042962     0.3852988     0.0000000 129.8042962
cm-1   2866.5     2852.7     13.8      
eV -3521.670 0.355 -3521.315 -3532.155 0.354 -3531.801 10.485 0.002 10.486 0.000 3532.155
A scaling factor of 0.9813 was used for the vibrational zero-point energy (VZPE).