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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

B2PLYP=FULLultrafine/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -128.2358339     -128.5406036     0.3047698     0.0000000 128.5406036
cm-1   3287.7     3056.8     230.9      
eV -3489.475 0.408 -3489.067 -3497.768 0.379 -3497.389 8.293 0.029 8.322 0.000 3497.768
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).