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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -93.3683608 | -93.6509359 | 0.2825751 | 0.0000000 | 93.6509359 | ||||||
cm-1 | 5459.6 | 5600.8 | -141.2 | ||||||||
eV | -2540.682 | 0.677 | -2540.005 | -2548.372 | 0.694 | -2547.677 | 7.689 | -0.018 | 7.672 | 0.000 | 2548.372 |