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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 | -76.8860940 | -77.2956536 | 0.4095596 | 0.0000000 | 77.2956536 | ||||||
| cm-1 | 5342.8 | 5605.7 | -262.8 | ||||||||
| eV | -2092.177 | 0.662 | -2091.515 | -2103.322 | 0.695 | -2102.627 | 11.145 | -0.033 | 11.112 | 0.000 | 2103.322 |