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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0606439     -130.4309091     0.3702652     0.0000000 130.4309091
cm-1   2914.4     2963.3     -48.8      
eV -3539.130 0.361 -3538.769 -3549.206 0.367 -3548.838 10.075 -0.006 10.069 0.000 3549.206
A scaling factor of 0.9483 was used for the vibrational zero-point energy (VZPE).