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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 | -188.4419051 | -188.7243936 | 0.2824886 | 0.0000000 | 188.7243936 | ||||||
| cm-1 | 4549.1 | 4439.9 | 109.2 | ||||||||
| eV | -5127.765 | 0.564 | -5127.201 | -5135.452 | 0.550 | -5134.901 | 7.687 | 0.014 | 7.700 | 0.000 | 5135.452 |