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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 | -2862.6121510 | -2862.8793630 | 0.2672120 | 0.0000000 | 2862.8793630 | ||||||
| cm-1 | 256.4 | 201.1 | 55.3 | ||||||||
| eV | -77895.638 | 0.032 | -77895.606 | -77902.909 | 0.025 | -77902.884 | 7.271 | 0.007 | 7.278 | 0.000 | 77902.909 |