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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 | -833.8887452 | -834.2604105 | 0.3716653 | 0.0000000 | 834.2604105 | ||||||
| cm-1 | 1206.3 | 1454.1 | -247.8 | ||||||||
| eV | -22691.267 | 0.150 | -22691.117 | -22701.380 | 0.180 | -22701.200 | 10.114 | -0.031 | 10.083 | 0.000 | 22701.380 |