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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 | -472.9671263 | -473.3524906 | 0.3853643 | 0.0000000 | 473.3524906 | ||||||
| cm-1 | 642.2 | 538.6 | 103.6 | ||||||||
| eV | -12870.090 | 0.080 | -12870.010 | -12880.576 | 0.067 | -12880.510 | 10.486 | 0.013 | 10.499 | 0.000 | 12880.576 |