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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 | -38.0713121 | -38.4741383 | 0.4028261 | 0.0000000 | 38.4741383 | ||||||
| cm-1 | 1359.8 | 1360.5 | -0.7 | ||||||||
| eV | -1035.973 | 0.169 | -1035.804 | -1046.935 | 0.169 | -1046.766 | 10.961 | -0.000 | 10.961 | 0.000 | 1046.935 |