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

HSEh1PBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -340.2550576     -340.6291766     0.3741190     0.0000000 340.6291766
cm-1   2679.9     2675.7     4.2      
eV -9258.811 0.332 -9258.479 -9268.991 0.332 -9268.660 10.180 0.001 10.181 0.000 9268.991
A scaling factor of 0.9633 was used for the vibrational zero-point energy (VZPE).