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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

QCISD/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7758112     -130.1357859     0.3599746     0.0000000 130.1357859
cm-1   2860.3     2913.2     -53.0      
eV -3531.379 0.355 -3531.025 -3541.175 0.361 -3540.814 9.795 -0.007 9.789 0.000 3541.175
A scaling factor of 0.9523 was used for the vibrational zero-point energy (VZPE).