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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 HCP (Phosphaethyne)

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 -379.5965969     -379.9863788     0.3897819     0.0000000 379.9863788
cm-1   2820.2     2967.4     -147.2      
eV -10329.349 0.350 -10328.999 -10339.955 0.368 -10339.587 10.607 -0.018 10.588 0.000 10339.955
A scaling factor of 0.9551 was used for the vibrational zero-point energy (VZPE).