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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 | -958.6087687 | -958.9150347 | 0.3062660 | 0.0000000 | 958.9150347 | ||||||
cm-1 | 3734.8 | 3337.5 | 397.3 | ||||||||
eV | -26085.071 | 0.463 | -26084.608 | -26093.405 | 0.414 | -26092.991 | 8.334 | 0.049 | 8.383 | 0.000 | 26093.405 |