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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B3LYP/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 -130.1487951     -130.5239910     0.3751960     0.0000000 130.5239910
cm-1   2875.4     2955.0     -79.6      
eV -3541.529 0.357 -3541.172 -3551.738 0.366 -3551.372 10.210 -0.010 10.200 0.000 3551.738
A scaling factor of 0.967 was used for the vibrational zero-point energy (VZPE).