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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 | -353.4863788 | -353.9310292 | 0.4446504 | 0.0000000 | 353.9310292 | ||||||
| cm-1 | 2420.7 | 2038.6 | 382.1 | ||||||||
| eV | -9618.854 | 0.300 | -9618.553 | -9630.953 | 0.253 | -9630.700 | 12.100 | 0.047 | 12.147 | 0.000 | 9630.953 |