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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 | -75.9554778 | -76.4095076 | 0.4540298 | 0.0000000 | 76.4095076 | ||||||
| cm-1 | 4211.4 | 4777.7 | -566.2 | ||||||||
| eV | -2066.854 | 0.522 | -2066.332 | -2079.208 | 0.592 | -2078.616 | 12.355 | -0.070 | 12.285 | 0.000 | 2079.208 |