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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 | -139.3211178 | -139.7633539 | 0.4422361 | 0.0000000 | 139.7633539 | ||||||
| cm-1 | 6979.1 | 8298.8 | -1319.6 | ||||||||
| eV | -3791.120 | 0.865 | -3790.255 | -3803.154 | 1.029 | -3802.125 | 12.034 | -0.164 | 11.870 | 0.000 | 3803.154 |