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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.4624312     -341.8114974     0.3490661     0.0000000 341.8114974
cm-1   2755.2     2691.1     64.1      
eV -9291.665 0.342 -9291.324 -9301.164 0.334 -9300.830 9.499 0.008 9.507 0.000 9301.164
A scaling factor of 0.9029 was used for the vibrational zero-point energy (VZPE).