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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 | -682.3481799 | -682.7246904 | 0.3765104 | 0.0000000 | 682.7246904 | ||||||
| cm-1 | 331.8 | 383.4 | -51.6 | ||||||||
| eV | -18567.638 | 0.041 | -18567.597 | -18577.884 | 0.048 | -18577.836 | 10.245 | -0.006 | 10.239 | 0.000 | 18577.884 |