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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 | -24.7778360 | -25.1274462 | 0.3496102 | 0.0000000 | 25.1274462 | ||||||
cm-1 | 1304.9 | 1105.0 | 199.9 | ||||||||
eV | -674.239 | 0.162 | -674.077 | -683.753 | 0.137 | -683.616 | 9.513 | 0.025 | 9.538 | 0.000 | 683.753 |