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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

mPW1PW91/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.3662583     -128.6868327     0.3205744     0.0000000 128.6868327
cm-1   2491.8     2760.8     -269.0      
eV -3493.024 0.309 -3492.715 -3501.747 0.342 -3501.405 8.723 -0.033 8.690 0.000 3501.747
A scaling factor of 0.8789 was used for the vibrational zero-point energy (VZPE).