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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

TPSSh/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1433271     -342.5102968     0.3669698     0.0000000 342.5102968
cm-1   2879.0     2852.2     26.8      
eV -9310.193 0.357 -9309.836 -9320.179 0.354 -9319.826 9.986 0.003 9.989 0.000 9320.179
A scaling factor of 0.965 was used for the vibrational zero-point energy (VZPE).