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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

B1B95/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -640.3023750     -640.6516627     0.3492877     0.0000000 640.6516627
cm-1   299.6     295.4     4.3      
eV -17423.514 0.037 -17423.477 -17433.018 0.037 -17432.982 9.505 0.001 9.505 0.000 17433.018
A scaling factor of 0.9493 was used for the vibrational zero-point energy (VZPE).