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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 ClF+ (Sulfur monoxide)

2009091E

CISD/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -469.7481177     -470.1209865     0.3728688     0.0000000 470.1209865
cm-1   548.2     502.4     45.7      
eV -12782.496 0.068 -12782.428 -12792.643 0.062 -12792.580 10.146 0.006 10.152 0.000 12792.643
A scaling factor of 0.9413 was used for the vibrational zero-point energy (VZPE).