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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 | -421.7660144 | -422.1898881 | 0.4238737 | 0.0000000 | 422.1898881 | ||||||
| cm-1 | 595.5 | 566.1 | 29.4 | ||||||||
| eV | -11476.837 | 0.074 | -11476.763 | -11488.371 | 0.070 | -11488.301 | 11.534 | 0.004 | 11.538 | 0.000 | 11488.371 |