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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 | -2668.8267755 | -2669.2609355 | 0.4341600 | 0.0000000 | 2669.2609355 | ||||||
| cm-1 | 670.1 | 289.4 | 380.6 | ||||||||
| eV | -72622.470 | 0.083 | -72622.387 | -72634.284 | 0.036 | -72634.248 | 11.814 | 0.047 | 11.861 | 0.000 | 72634.284 |