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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 | -93.1645696 | -93.4110058 | 0.2464363 | 0.0000000 | 93.4110058 | ||||||
| cm-1 | 6107.3 | 5437.3 | 670.0 | ||||||||
| eV | -2535.137 | 0.757 | -2534.380 | -2541.843 | 0.674 | -2541.169 | 6.706 | 0.083 | 6.789 | 0.000 | 2541.843 |