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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

PBEPBEultrafine/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -129.9960753     -130.3653104     0.3692351     0.0000000 130.3653104
cm-1   2847.5     2880.7     -33.1      
eV -3537.373 0.353 -3537.020 -3547.421 0.357 -3547.063 10.047 -0.004 10.043 0.000 3547.421
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).