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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 | -460.3937420 | -460.8581597 | 0.4644177 | 0.0000000 | 460.8581597 | ||||||
| cm-1 | 1280.5 | 1434.4 | -153.9 | ||||||||
| eV | -12527.951 | 0.159 | -12527.792 | -12540.588 | 0.178 | -12540.410 | 12.637 | -0.019 | 12.618 | 0.000 | 12540.588 |