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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8049566     -130.1604478     0.3554913     0.0000000 130.1604478
cm-1   2876.2     2926.0     -49.9      
eV -3532.172 0.357 -3531.816 -3541.846 0.363 -3541.483 9.673 -0.006 9.667 0.000 3541.846
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).