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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 | -474.0036862 | -474.3181352 | 0.3144489 | 0.0000000 | 474.3181352 | ||||||
| cm-1 | 469.8 | 387.7 | 82.1 | ||||||||
| eV | -12898.296 | 0.058 | -12898.238 | -12906.853 | 0.048 | -12906.805 | 8.557 | 0.010 | 8.567 | 0.000 | 12906.853 |