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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 PF2 (Phosphorus difluoride)

2009091E

TPSSh/daug-cc-pVDZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -540.7498433     -541.0928699     0.3430266     0.0000000 541.0928699
cm-1   1145.0     968.1     176.9      
eV -14714.552 0.142 -14714.410 -14723.886 0.120 -14723.766 9.334 0.022 9.356 0.000 14723.886
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).