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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 | -2660.9892296 | -2661.4116933 | 0.4224637 | 0.0000000 | 2661.4116933 | ||||||
| cm-1 | 384.1 | 339.2 | 44.8 | ||||||||
| eV | -72409.199 | 0.048 | -72409.152 | -72420.695 | 0.042 | -72420.653 | 11.496 | 0.006 | 11.501 | 0.000 | 72420.695 |