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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 | -474.6706942 | -474.9934930 | 0.3227988 | 0.0000000 | 474.9934930 | ||||||
| cm-1 | 488.5 | 403.3 | 85.2 | ||||||||
| eV | -12916.446 | 0.061 | -12916.386 | -12925.230 | 0.050 | -12925.180 | 8.784 | 0.011 | 8.794 | 0.000 | 12925.230 |