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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.6813696     -129.0382903     0.3569207     0.0000000 129.0382903
cm-1   2819.1     2960.1     -141.0      
eV -3501.598 0.350 -3501.249 -3511.310 0.367 -3510.943 9.712 -0.017 9.695 0.000 3511.310
A scaling factor of 0.907 was used for the vibrational zero-point energy (VZPE).