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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBEultrafine/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9716968     -130.3359623     0.3642655     0.0000000 130.3359623
cm-1   2848.1     2829.7     18.4      
eV -3536.710 0.353 -3536.357 -3546.622 0.351 -3546.271 9.912 0.002 9.914 0.000 3546.622
A scaling factor of 0.9835 was used for the vibrational zero-point energy (VZPE).