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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 | -342.6526082 | -343.0089935 | 0.3563853 | 0.0000000 | 343.0089935 | ||||||
| cm-1 | 4956.4 | 5056.9 | -100.5 | ||||||||
| eV | -9324.052 | 0.615 | -9323.437 | -9333.749 | 0.627 | -9333.122 | 9.698 | -0.012 | 9.685 | 0.000 | 9333.749 |