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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 | -2671.9194021 | -2672.3512446 | 0.4318425 | 0.0000000 | 2672.3512446 | ||||||
| cm-1 | 378.7 | 328.8 | 49.9 | ||||||||
| eV | -72706.624 | 0.047 | -72706.578 | -72718.376 | 0.041 | -72718.335 | 11.751 | 0.006 | 11.757 | 0.000 | 72718.376 |