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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

wB97X-D/aug-cc-pVQZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1203901     -130.4909589     0.3705688     0.0000000 130.4909589
cm-1   3049.3     3129.3     -80.0      
eV -3540.756 0.378 -3540.378 -3550.840 0.388 -3550.452 10.084 -0.010 10.074 0.000 3550.840
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).