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Calculated Ionization Energy for for HNO (Nitrosyl hydride)

2009091408

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -127.6999765     -128.0243274     0.3243509     0.0000000 128.0243274
cm-1   2462.4     2640.3     -178.0      
eV -3474.893 0.305 -3474.588 -3483.719 0.327 -3483.392 8.826 -0.022 8.804 0.000 3483.719
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).