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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/aug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0973114     -130.4736289     0.3763175     0.0000000 130.4736289
cm-1   2882.4     3026.5     -144.1      
eV -3540.128 0.357 -3539.771 -3550.368 0.375 -3549.993 10.240 -0.018 10.222 0.000 3550.368
A scaling factor of 0.9557 was used for the vibrational zero-point energy (VZPE).