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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3PW91/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.3414735     -340.7169973     0.3755238     0.0000000 340.7169973
cm-1   2671.1     2661.0     10.1      
eV -9261.162 0.331 -9260.831 -9271.381 0.330 -9271.051 10.219 0.001 10.220 0.000 9271.381
A scaling factor of 0.9612 was used for the vibrational zero-point energy (VZPE).