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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 | -475.3691868 | -475.7293214 | 0.3601347 | 0.0000000 | 475.7293214 | ||||||
| cm-1 | 4751.3 | 4539.7 | 211.6 | ||||||||
| eV | -12935.453 | 0.589 | -12934.864 | -12945.253 | 0.563 | -12944.690 | 9.800 | 0.026 | 9.826 | 0.000 | 12945.253 |