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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 | -242.6659140 | -242.9666115 | 0.3006975 | 0.0000000 | 242.9666115 | ||||||
| cm-1 | 787.3 | 784.3 | 3.0 | ||||||||
| eV | -6603.275 | 0.098 | -6603.178 | -6611.458 | 0.097 | -6611.360 | 8.182 | 0.000 | 8.183 | 0.000 | 6611.458 |