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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 | -172.5255939 | -172.8831751 | 0.3575812 | 0.0000000 | 172.8831751 | ||||||
| cm-1 | 1296.0 | 1423.2 | -127.2 | ||||||||
| eV | -4694.660 | 0.161 | -4694.499 | -4704.390 | 0.176 | -4704.214 | 9.730 | -0.016 | 9.715 | 0.000 | 4704.390 |