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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 | -148.8518354 | -149.3409248 | 0.4890894 | 0.0000000 | 149.3409248 | ||||||
| cm-1 | 726.4 | 681.4 | 45.0 | ||||||||
| eV | -4050.464 | 0.090 | -4050.374 | -4063.773 | 0.084 | -4063.689 | 13.309 | 0.006 | 13.314 | 0.000 | 4063.773 |