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

mPW1PW91/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.1337281     -342.5020319     0.3683038     0.0000000 342.5020319
cm-1   2866.1     2832.9     33.2      
eV -9309.932 0.355 -9309.577 -9319.954 0.351 -9319.603 10.022 0.004 10.026 0.000 9319.954
A scaling factor of 0.9518 was used for the vibrational zero-point energy (VZPE).