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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 | -548.0760704 | -548.5173588 | 0.4412885 | 0.0000000 | 548.5173588 | ||||||
| cm-1 | 1358.3 | 1493.0 | -134.7 | ||||||||
| eV | -14913.908 | 0.168 | -14913.740 | -14925.916 | 0.185 | -14925.731 | 12.008 | -0.017 | 11.991 | 0.000 | 14925.916 |