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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 | -796.1854805 | -796.5046979 | 0.3192174 | 0.0000000 | 796.5046979 | ||||||
| cm-1 | 3988.8 | 3941.4 | 47.4 | ||||||||
| eV | -21665.309 | 0.495 | -21664.814 | -21673.995 | 0.489 | -21673.506 | 8.686 | 0.006 | 8.692 | 0.000 | 21673.995 |