return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for PH2 (Phosphino radical)

2009091408

HF/CEP-121G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -7.1427357     -7.4858903     0.3431545     0.0000000 7.4858903
cm-1   2866.5     2803.5     63.0      
eV -194.364 0.355 -194.008 -203.701 0.348 -203.354 9.338 0.008 9.346 0.000 203.701
A scaling factor of 0.9034 was used for the vibrational zero-point energy (VZPE).