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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 | -438.1109677 | -438.4517493 | 0.3407816 | 0.0000000 | 438.4517493 | ||||||
| cm-1 | 9457.4 | 9762.3 | -304.9 | ||||||||
| eV | -11921.606 | 1.173 | -11920.433 | -11930.879 | 1.210 | -11929.668 | 9.273 | -0.038 | 9.235 | 0.000 | 11930.879 |