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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

CCSD/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.7855060     -130.1530456     0.3675396     0.0000000 130.1530456
cm-1   2863.6     2934.4     -70.8      
eV -3531.643 0.355 -3531.288 -3541.644 0.364 -3541.281 10.001 -0.009 9.992 0.000 3541.644
A scaling factor of 0.9338 was used for the vibrational zero-point energy (VZPE).