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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 | -610.1355236 | -610.5627880 | 0.4272644 | 0.0000000 | 610.5627880 | ||||||
| cm-1 | 1248.6 | 972.5 | 276.1 | ||||||||
| eV | -16602.632 | 0.155 | -16602.477 | -16614.258 | 0.121 | -16614.138 | 11.626 | 0.034 | 11.661 | 0.000 | 16614.258 |