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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 Cl2- (chlorine diatomic anion)

2009091E

PBEPBE/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -919.5323622     -919.9466166     0.4142544     0.0000000 919.9466166
cm-1   292.4     250.7     41.7      
eV -25021.748 0.036 -25021.712 -25033.021 0.031 -25032.989 11.272 0.005 11.278 0.000 25033.021
A scaling factor of 0.9857 was used for the vibrational zero-point energy (VZPE).