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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 | -15.4939577 | -15.9214595 | 0.4275018 | 0.0000000 | 15.9214595 | ||||||
cm-1 | 1765.8 | 2814.6 | -1048.8 | ||||||||
eV | -421.612 | 0.219 | -421.393 | -433.245 | 0.349 | -432.896 | 11.633 | -0.130 | 11.503 | 0.000 | 433.245 |