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/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.0016701     -342.3696094     0.3679393     0.0000000 342.3696094
cm-1   2856.9     2832.6     24.3      
eV -9306.339 0.354 -9305.985 -9316.351 0.351 -9316.000 10.012 0.003 10.015 0.000 9316.351
A scaling factor of 0.9548 was used for the vibrational zero-point energy (VZPE).