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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 | -673.7649974 | -673.9722675 | 0.2072701 | 0.0000000 | 673.9722675 | ||||||
| cm-1 | 637.3 | 582.8 | 54.5 | ||||||||
| eV | -18334.078 | 0.079 | -18333.999 | -18339.718 | 0.072 | -18339.646 | 5.640 | 0.007 | 5.647 | 0.000 | 18339.718 |