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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 PH4+ (phosphonium cation)

2009091E

M06-2X/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -343.4308993     -343.6345630     0.2036637     0.0000000 343.6345630
cm-1   7284.9     6293.4     991.5      
eV -9345.230 0.903 -9344.327 -9350.772 0.780 -9349.992 5.542 0.123 5.665 0.000 9350.772
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).