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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 | -5139.7484123 | -5140.1181442 | 0.3697319 | 0.0000000 | 5140.1181442 | ||||||
cm-1 | 196.5 | 164.6 | 31.8 | ||||||||
eV | -139859.667 | 0.024 | -139859.643 | -139869.728 | 0.020 | -139869.707 | 10.061 | 0.004 | 10.065 | 0.000 | 139869.728 |