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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 | -2562.2338956 | -2562.6537992 | 0.4199036 | 0.0000000 | 2562.6537992 | ||||||
| cm-1 | 1192.5 | 1258.6 | -66.1 | ||||||||
| eV | -69721.930 | 0.148 | -69721.782 | -69733.356 | 0.156 | -69733.200 | 11.426 | -0.008 | 11.418 | 0.000 | 69733.356 |