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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 | -2649.2406183 | -2649.6197902 | 0.3791719 | 0.0000000 | 2649.6197902 | ||||||
cm-1 | 443.1 | 351.9 | 91.2 | ||||||||
eV | -72089.503 | 0.055 | -72089.448 | -72099.821 | 0.044 | -72099.778 | 10.318 | 0.011 | 10.329 | 0.000 | 72099.821 |