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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 | -112.7106727 | -113.2247662 | 0.5140936 | 0.0000000 | 113.2247662 | ||||||
| cm-1 | 1126.3 | 1078.5 | 47.8 | ||||||||
| eV | -3067.013 | 0.140 | -3066.874 | -3081.003 | 0.134 | -3080.869 | 13.989 | 0.006 | 13.995 | 0.000 | 3081.003 |