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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 CS- (carbon monosulfide anion)

2009091E

QCISD/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -433.0883019     -433.4695880     0.3812862     0.0000000 433.4695880
cm-1   661.9     603.8     58.1      
eV -11784.932 0.082 -11784.850 -11795.307 0.075 -11795.232 10.375 0.007 10.383 0.000 11795.307
A scaling factor of 0.9611 was used for the vibrational zero-point energy (VZPE).