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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

BLYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.1522542     -130.5187067     0.3664525     0.0000000 130.5187067
cm-1   2820.5     2850.3     -29.8      
eV -3541.623 0.350 -3541.273 -3551.595 0.353 -3551.241 9.972 -0.004 9.968 0.000 3551.595
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).