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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULL/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0499741     -130.4129578     0.3629838     0.0000000 130.4129578
cm-1   3006.8     3052.2     -45.4      
eV -3538.840 0.373 -3538.467 -3548.717 0.378 -3548.339 9.877 -0.006 9.872 0.000 3548.717
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).