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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.2281583     -7.5795770     0.3514186     0.0000000 7.5795770
cm-1   2870.6     2831.5     39.1      
eV -196.688 0.356 -196.332 -206.251 0.351 -205.900 9.563 0.005 9.567 0.000 206.251
A scaling factor of 0.9528 was used for the vibrational zero-point energy (VZPE).