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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 | -2473.7170519 | -2474.0818236 | 0.3647717 | 0.0000000 | 2474.0818236 | ||||||
| cm-1 | 503.9 | 445.9 | 58.0 | ||||||||
| eV | -67313.264 | 0.062 | -67313.202 | -67323.190 | 0.055 | -67323.135 | 9.926 | 0.007 | 9.933 | 0.000 | 67323.190 |