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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0760102     -130.4432381     0.3672279     0.0000000 130.4432381
cm-1   2988.1     3046.4     -58.2      
eV -3539.548 0.370 -3539.178 -3549.541 0.378 -3549.163 9.993 -0.007 9.986 0.000 3549.541
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).