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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

B3PW91/6-31G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2436.6983967     -2437.0969880     0.3985913     0.0000000 2437.0969880
cm-1   516.3     481.1     35.2      
eV -66305.935 0.064 -66305.871 -66316.782 0.060 -66316.722 10.846 0.004 10.851 0.000 66316.782
A scaling factor of 0.9577 was used for the vibrational zero-point energy (VZPE).