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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCD/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8243831     -130.1879931     0.3636100     0.0000000 130.1879931
cm-1   3733.9     3029.4     704.5      
eV -3532.701 0.463 -3532.238 -3542.595 0.376 -3542.220 9.894 0.087 9.982 0.000 3542.595
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).