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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

MP2/6-311+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 -129.9011130     -130.2727967     0.3716837     0.0000000 130.2727967
cm-1   4168.8     2896.8     1272.0      
eV -3534.789 0.517 -3534.272 -3544.903 0.359 -3544.544 10.114 0.158 10.272 0.000 3544.903
A scaling factor of 0.9434 was used for the vibrational zero-point energy (VZPE).