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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

MP2/CEP-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.2207168     -7.5726015     0.3518847     0.0000000 7.5726015
cm-1   2880.7     2844.2     36.6      
eV -196.486 0.357 -196.129 -206.061 0.353 -205.708 9.575 0.005 9.580 0.000 206.061
A scaling factor of 0.9494 was used for the vibrational zero-point energy (VZPE).