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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6361620     -341.9854282     0.3492662     0.0000000 341.9854282
cm-1   2913.4     2873.8     39.6      
eV -9296.393 0.361 -9296.032 -9305.897 0.356 -9305.540 9.504 0.005 9.509 0.000 9305.897
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).