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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 | -2861.4653038 | -2861.7298311 | 0.2645273 | 0.0000000 | 2861.7298311 | ||||||
| cm-1 | 250.8 | 200.2 | 50.6 | ||||||||
| eV | -77864.431 | 0.031 | -77864.400 | -77871.629 | 0.025 | -77871.604 | 7.198 | 0.006 | 7.204 | 0.000 | 77871.629 |