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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 | -1193.8390675 | -1194.1970163 | 0.3579488 | 0.0000000 | 1194.1970163 | ||||||
| cm-1 | 601.0 | 737.9 | -136.9 | ||||||||
| eV | -32486.013 | 0.075 | -32485.939 | -32495.753 | 0.091 | -32495.662 | 9.740 | -0.017 | 9.723 | 0.000 | 32495.753 |