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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

B97D3/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -2440.3401837     -2440.7359182     0.3957345     0.0000000 2440.7359182
cm-1   536.2     495.7     40.5      
eV -66405.033 0.066 -66404.967 -66415.802 0.061 -66415.741 10.768 0.005 10.774 0.000 66415.802
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).