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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9709019     -130.3534089     0.3825070     0.0000000 130.3534089
cm-1   3053.2     3084.1     -30.9      
eV -3536.688 0.379 -3536.310 -3547.097 0.382 -3546.714 10.409 -0.004 10.405 0.000 3547.097
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).