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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBE/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   2844.2     2876.2     -32.0      
eV -3538.089 0.353 -3537.736 -3548.101 0.357 -3547.745 10.012 -0.004 10.008 0.000 3548.101
A scaling factor of 0.9918 was used for the vibrational zero-point energy (VZPE).