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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -339.8172326     -340.1689733     0.3517406     0.0000000 340.1689733
cm-1   2697.3     2690.1     7.2      
eV -9246.897 0.334 -9246.563 -9256.469 0.334 -9256.135 9.571 0.001 9.572 0.000 9256.469
A scaling factor of 0.9545 was used for the vibrational zero-point energy (VZPE).