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

mPW1PW91/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1333184     -342.5008258     0.3675074     0.0000000 342.5008258
cm-1   2870.7     2833.0     37.7      
eV -9309.921 0.356 -9309.565 -9319.921 0.351 -9319.570 10.000 0.005 10.005 0.000 9319.921
A scaling factor of 0.9515 was used for the vibrational zero-point energy (VZPE).