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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 | -460.1686760 | -460.6279671 | 0.4592911 | 0.0000000 | 460.6279671 | ||||||
| cm-1 | 1298.7 | 1420.2 | -121.5 | ||||||||
| eV | -12521.826 | 0.161 | -12521.665 | -12534.324 | 0.176 | -12534.148 | 12.498 | -0.015 | 12.483 | 0.000 | 12534.324 |