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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/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 -130.0834050     -130.4524207     0.3690157     0.0000000 130.4524207
cm-1   2986.7     3050.4     -63.6      
eV -3539.749 0.370 -3539.379 -3549.791 0.378 -3549.413 10.041 -0.008 10.034 0.000 3549.791
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).