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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3LYP/CEP-121G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.2873321     -7.6555985     0.3682663     0.0000000 7.6555985
cm-1   2712.4     2696.1     16.3      
eV -198.298 0.336 -197.962 -208.319 0.334 -207.985 10.021 0.002 10.023 0.000 208.319
A scaling factor of 0.9745 was used for the vibrational zero-point energy (VZPE).