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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0597061     -130.4258521     0.3661460     0.0000000 130.4258521
cm-1   2990.5     3036.2     -45.7      
eV -3539.105 0.371 -3538.734 -3549.068 0.376 -3548.691 9.963 -0.006 9.958 0.000 3549.068
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).