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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 | -460.1771648 | -460.6381060 | 0.4609412 | 0.0000000 | 460.6381060 | ||||||
| cm-1 | 1300.3 | 1435.7 | -135.4 | ||||||||
| eV | -12522.057 | 0.161 | -12521.896 | -12534.600 | 0.178 | -12534.422 | 12.543 | -0.017 | 12.526 | 0.000 | 12534.600 |