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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CID/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 -129.8731084     -130.2402152     0.3671068     0.0000000 130.2402152
cm-1   3457.4     3038.0     419.5      
eV -3534.027 0.429 -3533.598 -3544.016 0.377 -3543.640 9.989 0.052 10.041 0.000 3544.016
A scaling factor of 0.924 was used for the vibrational zero-point energy (VZPE).