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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 | -99.3117324 | -99.7893745 | 0.4776420 | 0.0000000 | 99.7893745 | ||||||
| cm-1 | 909.4 | 919.1 | -9.6 | ||||||||
| eV | -2702.410 | 0.113 | -2702.297 | -2715.407 | 0.114 | -2715.293 | 12.997 | -0.001 | 12.996 | 0.000 | 2715.407 |