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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 | -197.3561992 | -197.9069624 | 0.5507632 | 0.0000000 | 197.9069624 | ||||||
| cm-1 | 528.2 | 470.9 | 57.3 | ||||||||
| eV | -5370.335 | 0.065 | -5370.270 | -5385.322 | 0.058 | -5385.264 | 14.987 | 0.007 | 14.994 | 0.000 | 5385.322 |