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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

LSDA/STO-3G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -337.3333094     -337.6254765     0.2921671     0.0000000 337.6254765
cm-1   2908.7     3035.1     -126.4      
eV -9179.306 0.361 -9178.946 -9187.256 0.376 -9186.880 7.950 -0.016 7.935 0.000 9187.256
A scaling factor of 0.8955 was used for the vibrational zero-point energy (VZPE).