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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 | -597.5540451 | -597.8588890 | 0.3048439 | 0.0000000 | 597.8588890 | ||||||
cm-1 | 4056.2 | 3712.4 | 343.9 | ||||||||
eV | -16260.272 | 0.503 | -16259.770 | -16268.568 | 0.460 | -16268.107 | 8.295 | 0.043 | 8.338 | 0.000 | 16268.568 |