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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.4725081     -129.8212424     0.3487343     0.0000000 129.8212424
cm-1   2861.9     3030.9     -169.0      
eV -3523.126 0.355 -3522.771 -3532.616 0.376 -3532.240 9.490 -0.021 9.469 0.000 3532.616
A scaling factor of 0.8556 was used for the vibrational zero-point energy (VZPE).