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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 | -2438.8122337 | -2439.2069242 | 0.3946905 | 0.0000000 | 2439.2069242 | ||||||
| cm-1 | 547.7 | 505.0 | 42.6 | ||||||||
| eV | -66363.456 | 0.068 | -66363.388 | -66374.196 | 0.063 | -66374.133 | 10.740 | 0.005 | 10.745 | 0.000 | 66374.196 |