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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.1391767     -7.4833698     0.3441930     0.0000000 7.4833698
cm-1   2867.3     2806.0     61.2      
eV -194.267 0.355 -193.911 -203.633 0.348 -203.285 9.366 0.008 9.374 0.000 203.633
A scaling factor of 0.898 was used for the vibrational zero-point energy (VZPE).