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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD(T)=FULL/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.8408185     -130.2101083     0.3692899     0.0000000 130.2101083
cm-1   2983.3     3003.0     -19.7      
eV -3533.148 0.370 -3532.778 -3543.197 0.372 -3542.825 10.049 -0.002 10.046 0.000 3543.197
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).