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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 | -460.2419143 | -460.7077724 | 0.4658582 | 0.0000000 | 460.7077724 | ||||||
| cm-1 | 1279.4 | 1433.7 | -154.3 | ||||||||
| eV | -12523.819 | 0.159 | -12523.661 | -12536.496 | 0.178 | -12536.318 | 12.677 | -0.019 | 12.658 | 0.000 | 12536.496 |