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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 | -243.4468078 | -243.8133635 | 0.3665556 | 0.0000000 | 243.8133635 | ||||||
cm-1 | 2943.7 | 3954.5 | -1010.8 | ||||||||
eV | -6624.525 | 0.365 | -6624.160 | -6634.499 | 0.490 | -6634.009 | 9.974 | -0.125 | 9.849 | 0.000 | 6634.499 |