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/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.9977108     -342.3650133     0.3673025     0.0000000 342.3650133
cm-1   2892.4     2839.9     52.5      
eV -9306.231 0.359 -9305.872 -9316.226 0.352 -9315.874 9.995 0.007 10.001 0.000 9316.226
A scaling factor of 0.951 was used for the vibrational zero-point energy (VZPE).