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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

HF/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -127.7671739     -128.0625195     0.2953456     0.0000000 128.0625195
cm-1   2411.7     2970.6     -558.9      
eV -3476.722 0.299 -3476.423 -3484.758 0.368 -3484.390 8.037 -0.069 7.967 0.000 3484.758
A scaling factor of 0.8165 was used for the vibrational zero-point energy (VZPE).