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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 | -138.3968982 | -138.7134460 | 0.3165478 | 0.0000000 | 138.7134460 | ||||||
cm-1 | 6177.3 | 5698.0 | 479.3 | ||||||||
eV | -3765.971 | 0.766 | -3765.205 | -3774.585 | 0.706 | -3773.878 | 8.614 | 0.059 | 8.673 | 0.000 | 3774.585 |