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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 | -38.0778413 | -38.4756138 | 0.3977725 | 0.0000000 | 38.4756138 | ||||||
| cm-1 | 1355.8 | 1362.6 | -6.8 | ||||||||
| eV | -1036.151 | 0.168 | -1035.983 | -1046.975 | 0.169 | -1046.806 | 10.824 | -0.001 | 10.823 | 0.000 | 1046.975 |