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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 CSe (Carbon monoselenide)

2009091E

B3LYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2436.9806602     -2437.3782523     0.3975922     -2436.9787216 0.3995308
cm-1   554.3     515.4     38.9      
eV -66313.616 0.069 -66313.547 -66324.435 0.064 -66324.371 10.819 0.005 10.824 -66313.563 10.872
A scaling factor of 0.9603 was used for the vibrational zero-point energy (VZPE).