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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 | -460.2313453 | -460.6971146 | 0.4657693 | 0.0000000 | 460.6971146 | ||||||
| cm-1 | 1279.6 | 1434.1 | -154.5 | ||||||||
| eV | -12523.532 | 0.159 | -12523.373 | -12536.206 | 0.178 | -12536.028 | 12.674 | -0.019 | 12.655 | 0.000 | 12536.206 |