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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 | -5118.0322755 | -5118.4235405 | 0.3912650 | 0.0000000 | 5118.4235405 | ||||||
cm-1 | 195.7 | 177.0 | 18.7 | ||||||||
eV | -139268.741 | 0.024 | -139268.717 | -139279.388 | 0.022 | -139279.366 | 10.647 | 0.002 | 10.649 | 0.000 | 139279.388 |