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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 | -895.0259117 | -895.3756690 | 0.3497573 | 0.0000000 | 895.3756690 | ||||||
cm-1 | 3861.2 | 3402.1 | 459.2 | ||||||||
eV | -24354.894 | 0.479 | -24354.415 | -24364.411 | 0.422 | -24363.989 | 9.517 | 0.057 | 9.574 | 0.000 | 24364.411 |