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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1125667     -130.4832281     0.3706613     0.0000000 130.4832281
cm-1   2891.5     2957.3     -65.7      
eV -3540.543 0.359 -3540.184 -3550.629 0.367 -3550.263 10.086 -0.008 10.078 0.000 3550.629
A scaling factor of 0.954 was used for the vibrational zero-point energy (VZPE).