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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 | -5146.9702653 | -5147.3556882 | 0.3854229 | 0.0000000 | 5147.3556882 | ||||||
cm-1 | 176.4 | 159.0 | 17.4 | ||||||||
eV | -140056.184 | 0.022 | -140056.162 | -140066.671 | 0.020 | -140066.652 | 10.488 | 0.002 | 10.490 | 0.000 | 140066.671 |