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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 | -885.0115377 | -885.2467063 | 0.2351687 | 0.0000000 | 885.2467063 | ||||||
cm-1 | 2539.4 | 2410.3 | 129.1 | ||||||||
eV | -24082.389 | 0.315 | -24082.074 | -24088.788 | 0.299 | -24088.489 | 6.399 | 0.016 | 6.415 | 0.000 | 24088.788 |