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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

ROHF/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.5039648     -129.8506278     0.3466630     0.0000000 129.8506278
cm-1   3276.5     3479.0     -202.4      
eV -3523.982 0.406 -3523.576 -3533.415 0.431 -3532.984 9.433 -0.025 9.408 0.000 3533.415
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).