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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 | -2669.1410559 | -2669.5731756 | 0.4321197 | 0.0000000 | 2669.5731756 | ||||||
| cm-1 | 379.0 | 319.3 | 59.7 | ||||||||
| eV | -72631.022 | 0.047 | -72630.975 | -72642.780 | 0.040 | -72642.741 | 11.759 | 0.007 | 11.766 | 0.000 | 72642.780 |