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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 | -892.3767901 | -892.7270847 | 0.3502946 | 0.0000000 | 892.7270847 | ||||||
cm-1 | 3703.3 | 3205.8 | 497.5 | ||||||||
eV | -24282.807 | 0.459 | -24282.348 | -24292.339 | 0.397 | -24291.942 | 9.532 | 0.062 | 9.594 | 0.000 | 24292.339 |