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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B1B95/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1083481     -130.4759076     0.3675595     0.0000000 130.4759076
cm-1   2897.2     2964.7     -67.4      
eV -3540.428 0.359 -3540.069 -3550.430 0.368 -3550.062 10.002 -0.008 9.993 0.000 3550.430
A scaling factor of 0.9569 was used for the vibrational zero-point energy (VZPE).