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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

M06-2X/daug-cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0978348     -130.4739285     0.3760937     0.0000000 130.4739285
cm-1   3015.3     3166.2     -150.8      
eV -3540.142 0.374 -3539.768 -3550.376 0.393 -3549.984 10.234 -0.019 10.215 0.000 3550.376
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).