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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 | -99.4389372 | -99.9138570 | 0.4749198 | 0.0000000 | 99.9138570 | ||||||
| cm-1 | 910.8 | 906.7 | 4.0 | ||||||||
| eV | -2705.871 | 0.113 | -2705.758 | -2718.794 | 0.112 | -2718.682 | 12.923 | 0.000 | 12.924 | 0.000 | 2718.794 |