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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 | -1053.3789947 | -1053.9034908 | 0.5244961 | 0.0000000 | 1053.9034908 | ||||||
| cm-1 | 130.0 | 7.8 | 122.1 | ||||||||
| eV | -28663.900 | 0.016 | -28663.884 | -28678.172 | 0.001 | -28678.171 | 14.272 | 0.015 | 14.287 | 0.000 | 28678.172 |