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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.5090100     -341.8590078     0.3499978     0.0000000 341.8590078
cm-1   2749.2     2713.6     35.6      
eV -9292.933 0.341 -9292.592 -9302.457 0.336 -9302.120 9.524 0.004 9.528 0.000 9302.457
A scaling factor of 0.9568 was used for the vibrational zero-point energy (VZPE).