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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 AlS- (aluminum monosulfide anion)

2009091E

LSDA/cc-pVTZ

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -638.4462296     -638.8137576     0.3675280     0.0000000 638.8137576
cm-1   317.1     306.3     10.8      
eV -17373.005 0.039 -17372.966 -17383.006 0.038 -17382.968 10.001 0.001 10.002 0.000 17383.006
A scaling factor of 0.9891 was used for the vibrational zero-point energy (VZPE).