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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 | -2401.0149057 | -2401.3755890 | 0.3606833 | 0.0000000 | 2401.3755890 | ||||||
| cm-1 | 2967.7 | 3058.4 | -90.7 | ||||||||
| eV | -65334.938 | 0.368 | -65334.570 | -65344.753 | 0.379 | -65344.374 | 9.815 | -0.011 | 9.803 | 0.000 | 65344.753 |