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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

TPSSh/cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1679781     -130.5346573     0.3666792     0.0000000 130.5346573
cm-1   2945.8     3007.0     -61.1      
eV -3542.051 0.365 -3541.686 -3552.029 0.373 -3551.656 9.978 -0.008 9.970 0.000 3552.029
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).