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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CISD/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8779118     -130.2436349     0.3657231     0.0000000 130.2436349
cm-1   3219.0     3012.2     206.8      
eV -3534.158 0.399 -3533.759 -3544.110 0.373 -3543.736 9.952 0.026 9.977 0.000 3544.110
A scaling factor of 0.9218 was used for the vibrational zero-point energy (VZPE).