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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

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2435.1606797     -2435.5773854     0.4167057     -2435.1822030 0.3951825
cm-1   513.2     505.7     7.5      
eV -66264.092 0.064 -66264.028 -66275.431 0.063 -66275.368 11.339 0.001 11.340 -66264.678 10.753
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).