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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0894389     -130.4606531     0.3712141     0.0000000 130.4606531
cm-1   3102.0     3153.5     -51.5      
eV -3539.914 0.385 -3539.529 -3550.015 0.391 -3549.624 10.101 -0.006 10.095 0.000 3550.015
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).