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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 | -5142.7248627 | -5143.1250617 | 0.4001990 | 0.0000000 | 5143.1250617 | ||||||
cm-1 | 143.8 | 136.5 | 7.3 | ||||||||
eV | -139940.660 | 0.018 | -139940.642 | -139951.550 | 0.017 | -139951.533 | 10.890 | 0.001 | 10.891 | 0.000 | 139951.550 |