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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 CP (Carbon monophosphide)

2009091E

BLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -377.0345439     -377.4268518     0.3923080     0.0000000 377.4268518
cm-1   523.6     609.8     -86.2      
eV -10259.632 0.065 -10259.567 -10270.307 0.076 -10270.231 10.675 -0.011 10.665 0.000 10270.307
A scaling factor of 0.9935 was used for the vibrational zero-point energy (VZPE).