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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 | -2076.6944350 | -2076.9803100 | 0.2858750 | 0.0000000 | 2076.9803100 | ||||||
| cm-1 | 1072.3 | 994.5 | 77.8 | ||||||||
| eV | -56509.729 | 0.133 | -56509.596 | -56517.508 | 0.123 | -56517.385 | 7.779 | 0.010 | 7.789 | 0.000 | 56517.508 |