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

CCSD(T)/cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -341.6583830     -342.0086479     0.3502649     0.0000000 342.0086479
cm-1   2922.0     2888.7     33.3      
eV -9296.997 0.362 -9296.635 -9306.529 0.358 -9306.170 9.531 0.004 9.535 0.000 9306.529
A scaling factor of 0.9788 was used for the vibrational zero-point energy (VZPE).