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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CISD/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 -129.8875340     -130.2543433     0.3668092     0.0000000 130.2543433
cm-1   3474.3     3248.1     226.2      
eV -3534.420 0.431 -3533.989 -3544.401 0.403 -3543.998 9.981 0.028 10.009 0.000 3544.401
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).