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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 | -957.0536698 | -957.3580487 | 0.3043789 | 0.0000000 | 957.3580487 | ||||||
cm-1 | 3733.7 | 3371.4 | 362.3 | ||||||||
eV | -26042.755 | 0.463 | -26042.292 | -26051.037 | 0.418 | -26050.619 | 8.283 | 0.045 | 8.327 | 0.000 | 26051.037 |