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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 | -115.0070166 | -115.1926267 | 0.1856101 | 0.0000000 | 115.1926267 | ||||||
| cm-1 | 9591.1 | 8970.0 | 621.1 | ||||||||
| eV | -3129.500 | 1.189 | -3128.311 | -3134.551 | 1.112 | -3133.439 | 5.051 | 0.077 | 5.128 | 0.000 | 3134.551 |