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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 | -2570.3846026 | -2570.8096511 | 0.4250485 | 0.0000000 | 2570.8096511 | ||||||
| cm-1 | 1214.1 | 1321.3 | -107.2 | ||||||||
| eV | -69943.722 | 0.151 | -69943.572 | -69955.288 | 0.164 | -69955.124 | 11.566 | -0.013 | 11.553 | 0.000 | 69955.288 |