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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

MP3=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -342.2414557     -342.5819759     0.3405203     0.0000000 342.5819759
cm-1   5070.5     5082.8     -12.3      
eV -9312.864 0.629 -9312.235 -9322.130 0.630 -9321.499 9.266 -0.002 9.264 0.000 9322.130
A scaling factor of 0.9383 was used for the vibrational zero-point energy (VZPE).