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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 | -1044.6093246 | -1044.9003709 | 0.2910463 | 0.0000000 | 1044.9003709 | ||||||
| cm-1 | 841.1 | 804.4 | 36.8 | ||||||||
| eV | -28425.265 | 0.104 | -28425.161 | -28433.185 | 0.100 | -28433.085 | 7.920 | 0.005 | 7.924 | 0.000 | 28433.185 |