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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0929355     -130.4690361     0.3761006     0.0000000 130.4690361
cm-1   3035.2     3180.0     -144.8      
eV -3540.009 0.376 -3539.632 -3550.243 0.394 -3549.849 10.234 -0.018 10.216 0.000 3550.243
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).