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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.3617174     -128.6833766     0.3216593     0.0000000 128.6833766
cm-1   2850.8     3153.8     -303.0      
eV -3492.900 0.353 -3492.547 -3501.653 0.391 -3501.262 8.753 -0.038 8.715 0.000 3501.653
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).