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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 | -74.9889276 | -75.4026593 | 0.4137317 | 0.0000000 | 75.4026593 | ||||||
| cm-1 | 1556.5 | 1825.9 | -269.4 | ||||||||
| eV | -2040.552 | 0.193 | -2040.360 | -2051.811 | 0.226 | -2051.584 | 11.258 | -0.033 | 11.225 | 0.000 | 2051.811 |