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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 cation)

2009091E

TPSSh/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 -342.7893046     -343.1454196     0.3561150     0.0000000 343.1454196
cm-1   5100.4     5135.5     -35.2      
eV -9327.771 0.632 -9327.139 -9337.462 0.637 -9336.825 9.690 -0.004 9.686 0.000 9337.462
A scaling factor of 0.9625 was used for the vibrational zero-point energy (VZPE).