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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 | -3.3203713 | -3.6830246 | 0.3626533 | 0.0000000 | 3.6830246 | ||||||
cm-1 | 2891.4 | 3851.5 | -960.2 | ||||||||
eV | -90.352 | 0.358 | -89.993 | -100.220 | 0.478 | -99.743 | 9.868 | -0.119 | 9.749 | 0.000 | 100.220 |