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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 | -52.6637367 | -53.0788313 | 0.4150946 | 0.0000000 | 53.0788313 | ||||||
cm-1 | 11817.7 | 13442.8 | -1625.0 | ||||||||
eV | -1433.053 | 1.465 | -1431.588 | -1444.348 | 1.667 | -1442.682 | 11.295 | -0.201 | 11.094 | 0.000 | 1444.348 |