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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 | -1669.8054643 | -1670.1075400 | 0.3020757 | 0.0000000 | 1670.1075400 | ||||||
| cm-1 | 1239.1 | 1074.2 | 164.9 | ||||||||
| eV | -45437.717 | 0.154 | -45437.564 | -45445.937 | 0.133 | -45445.804 | 8.220 | 0.020 | 8.240 | 0.000 | 45445.937 |