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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 | -37.9001506 | -38.2713452 | 0.3711946 | 0.0000000 | 38.2713452 | ||||||
| cm-1 | 1393.9 | 1370.9 | 23.1 | ||||||||
| eV | -1031.316 | 0.173 | -1031.143 | -1041.416 | 0.170 | -1041.246 | 10.101 | 0.003 | 10.104 | 0.000 | 1041.416 |