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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 | -477.4618383 | -477.7751176 | 0.3132794 | 0.0000000 | 477.7751176 | ||||||
| cm-1 | 15716.0 | 16048.9 | -333.0 | ||||||||
| eV | -12992.397 | 1.949 | -12990.449 | -13000.922 | 1.990 | -12998.932 | 8.525 | -0.041 | 8.483 | 0.000 | 13000.922 |