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

wB97X-D/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1422258     -342.5052288     0.3630031     0.0000000 342.5052288
cm-1   2836.9     2826.1     10.8      
eV -9310.163 0.352 -9309.812 -9320.041 0.350 -9319.691 9.878 0.001 9.879 0.000 9320.041
A scaling factor of 0.9565 was used for the vibrational zero-point energy (VZPE).