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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 -7.1373210     -7.4882186     0.3508976     0.0000000 7.4882186
cm-1   2731.6     2715.9     15.7      
eV -194.216 0.339 -193.878 -203.765 0.337 -203.428 9.548 0.002 9.550 0.000 203.765
A scaling factor of 0.9663 was used for the vibrational zero-point energy (VZPE).