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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0864995     -130.4537180     0.3672185     0.0000000 130.4537180
cm-1   2988.1     3046.8     -58.8      
eV -3539.834 0.370 -3539.463 -3549.826 0.378 -3549.448 9.993 -0.007 9.985 0.000 3549.826
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).