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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBEultrafine/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -130.0223887     -130.3903305     0.3679418     0.0000000 130.3903305
cm-1   2867.7     2900.0     -32.2      
eV -3538.089 0.356 -3537.734 -3548.101 0.360 -3547.742 10.012 -0.004 10.008 0.000 3548.101
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).