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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

CID/6-311G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6308433     -341.9766642     0.3458209     0.0000000 341.9766642
cm-1   2792.2     2737.8     54.4      
eV -9296.248 0.346 -9295.902 -9305.658 0.339 -9305.319 9.410 0.007 9.417 0.000 9305.658
A scaling factor of 0.9291 was used for the vibrational zero-point energy (VZPE).