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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 | -548.1475499 | -548.5735791 | 0.4260292 | 0.0000000 | 548.5735791 | ||||||
| cm-1 | 1222.3 | 1362.3 | -140.0 | ||||||||
| eV | -14915.853 | 0.152 | -14915.702 | -14927.446 | 0.169 | -14927.277 | 11.593 | -0.017 | 11.575 | 0.000 | 14927.446 |