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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9945365     -130.3580542     0.3635177     0.0000000 130.3580542
cm-1   3031.8     3050.9     -19.1      
eV -3537.331 0.376 -3536.955 -3547.223 0.378 -3546.845 9.892 -0.002 9.889 0.000 3547.223
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).