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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 | -37.9617356 | -38.3386910 | 0.3769553 | -37.9617357 | 0.3769553 | ||||||
cm-1 | 1431.4 | 1387.3 | 44.1 | ||||||||
eV | -1032.991 | 0.177 | -1032.814 | -1043.249 | 0.172 | -1043.077 | 10.257 | 0.005 | 10.263 | -1032.991 | 10.257 |