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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 PH3 (Phosphine)

2009091E

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.7862744     -343.1450677     0.3587933     0.0000000 343.1450677
cm-1   5020.8     5072.7     -51.9      
eV -9327.689 0.623 -9327.066 -9337.452 0.629 -9336.823 9.763 -0.006 9.757 0.000 9337.452
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).
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