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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 | -476.8909967 | -477.1947167 | 0.3037200 | 0.0000000 | 477.1947167 | ||||||
| cm-1 | 16059.9 | 16309.3 | -249.4 | ||||||||
| eV | -12976.864 | 1.991 | -12974.873 | -12985.129 | 2.022 | -12983.107 | 8.265 | -0.031 | 8.234 | 0.000 | 12985.129 |