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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 | -598.3381916 | -598.6439624 | 0.3057708 | 0.0000000 | 598.6439624 | ||||||
| cm-1 | 4020.6 | 3641.4 | 379.2 | ||||||||
| eV | -16281.610 | 0.498 | -16281.112 | -16289.931 | 0.451 | -16289.479 | 8.320 | 0.047 | 8.367 | 0.000 | 16289.931 |