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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0534085     -342.4264665     0.3730580     0.0000000 342.4264665
cm-1   2704.9     2673.2     31.8      
eV -9307.747 0.335 -9307.411 -9317.898 0.331 -9317.567 10.151 0.004 10.155 0.000 9317.898
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).