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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 | -341.6561836 | -341.8588153 | 0.2026316 | 0.0000000 | 341.8588153 | ||||||
cm-1 | 7259.4 | 5743.0 | 1516.4 | ||||||||
eV | -9296.938 | 0.900 | -9296.038 | -9302.451 | 0.712 | -9301.739 | 5.514 | 0.188 | 5.702 | 0.000 | 9302.451 |