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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 | -99.3867872 | -99.8580770 | 0.4712899 | 0.0000000 | 99.8580770 | ||||||
| cm-1 | 912.8 | 903.9 | 8.8 | ||||||||
| eV | -2704.452 | 0.113 | -2704.339 | -2717.276 | 0.112 | -2717.164 | 12.824 | 0.001 | 12.826 | 0.000 | 2717.276 |