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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 | -629.3150522 | -629.7605396 | 0.4454874 | 0.0000000 | 629.7605396 | ||||||
| cm-1 | 259.0 | 310.4 | -51.4 | ||||||||
| eV | -17124.533 | 0.032 | -17124.501 | -17136.656 | 0.038 | -17136.617 | 12.122 | -0.006 | 12.116 | 0.000 | 17136.656 |