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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 | -95.2321709 | -95.5414713 | 0.3093004 | 0.0000000 | 95.5414713 | ||||||
cm-1 | 13157.6 | 13651.4 | -493.8 | ||||||||
eV | -2591.399 | 1.631 | -2589.768 | -2599.816 | 1.693 | -2598.123 | 8.416 | -0.061 | 8.355 | 0.000 | 2599.816 |