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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 | -99.2393654 | -99.7717451 | 0.5323797 | 0.0000000 | 99.7717451 | ||||||
| cm-1 | 1312.4 | 1756.3 | -443.9 | ||||||||
| eV | -2700.440 | 0.163 | -2700.278 | -2714.927 | 0.218 | -2714.709 | 14.487 | -0.055 | 14.432 | 0.000 | 2714.927 |