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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 | -2636.1246851 | -2636.4973120 | 0.3726269 | 0.0000000 | 2636.4973120 | ||||||
| cm-1 | 395.5 | 317.9 | 77.6 | ||||||||
| eV | -71732.601 | 0.049 | -71732.552 | -71742.740 | 0.039 | -71742.701 | 10.140 | 0.010 | 10.149 | 0.000 | 71742.740 |