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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 | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -2668.8396644 | -2669.2468306 | 0.4071662 | -2668.8366080 | 0.4102226 | ||||||
| cm-1 | 384.1 | 348.7 | 35.4 | ||||||||
| eV | -72622.821 | 0.048 | -72622.773 | -72633.900 | 0.043 | -72633.857 | 11.080 | 0.004 | 11.084 | -72622.737 | 11.163 |