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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 | -2671.6680485 | -2672.0955408 | 0.4274923 | 0.0000000 | 2672.0955408 | ||||||
| cm-1 | 374.3 | 310.7 | 63.6 | ||||||||
| eV | -72699.785 | 0.046 | -72699.738 | -72711.417 | 0.039 | -72711.379 | 11.633 | 0.008 | 11.641 | 0.000 | 72711.417 |