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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 | -1044.7278089 | -1045.0132590 | 0.2854502 | 0.0000000 | 1045.0132590 | ||||||
| cm-1 | 896.5 | 816.7 | 79.8 | ||||||||
| eV | -28428.489 | 0.111 | -28428.378 | -28436.257 | 0.101 | -28436.156 | 7.767 | 0.010 | 7.777 | 0.000 | 28436.257 |