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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 | -2571.5365954 | -2571.9651931 | 0.4285976 | 0.0000000 | 2571.9651931 | ||||||
| cm-1 | 1168.1 | 1263.2 | -95.2 | ||||||||
| eV | -69975.069 | 0.145 | -69974.925 | -69986.732 | 0.157 | -69986.576 | 11.663 | -0.012 | 11.651 | 0.000 | 69986.732 |