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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 | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -5144.6286976 | -5145.0112720 | 0.3825744 | 0.0000000 | 5145.0112720 | ||||||
cm-1 | 167.0 | 154.4 | 12.6 | ||||||||
eV | -139992.466 | 0.021 | -139992.446 | -140002.877 | 0.019 | -140002.858 | 10.410 | 0.002 | 10.412 | 0.000 | 140002.877 |