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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/LANL2DZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.0839886     -7.4381218     0.3541332     0.0000000 7.4381218
cm-1   2747.0     2698.2     48.8      
eV -192.765 0.341 -192.425 -202.402 0.335 -202.067 9.636 0.006 9.643 0.000 202.402
A scaling factor of 0.8999 was used for the vibrational zero-point energy (VZPE).