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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 | -460.2249196 | -460.6900926 | 0.4651730 | 0.0000000 | 460.6900926 | ||||||
| cm-1 | 1275.1 | 1437.4 | -162.3 | ||||||||
| eV | -12523.357 | 0.158 | -12523.199 | -12536.015 | 0.178 | -12535.837 | 12.658 | -0.020 | 12.638 | 0.000 | 12536.015 |