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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.8230859     -340.1747069     0.3516210     0.0000000 340.1747069
cm-1   2695.9     2689.0     7.0      
eV -9247.056 0.334 -9246.722 -9256.625 0.333 -9256.291 9.568 0.001 9.569 0.000 9256.625
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).