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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1083082     -342.4775518     0.3692437     0.0000000 342.4775518
cm-1   2693.3     2667.0     26.4      
eV -9309.240 0.334 -9308.907 -9319.288 0.331 -9318.957 10.048 0.003 10.051 0.000 9319.288
A scaling factor of 0.962 was used for the vibrational zero-point energy (VZPE).