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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 | -2649.1933828 | -2649.5712958 | 0.3779130 | 0.0000000 | 2649.5712958 | ||||||
cm-1 | 436.4 | 341.9 | 94.6 | ||||||||
eV | -72088.218 | 0.054 | -72088.164 | -72098.502 | 0.042 | -72098.459 | 10.284 | 0.012 | 10.295 | 0.000 | 72098.502 |