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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 | -5123.1615217 | -5123.5534468 | 0.3919250 | 0.0000000 | 5123.5534468 | ||||||
cm-1 | 150.5 | 143.2 | 7.3 | ||||||||
eV | -139408.315 | 0.019 | -139408.296 | -139418.980 | 0.018 | -139418.962 | 10.665 | 0.001 | 10.666 | 0.000 | 139418.980 |