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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 | -94.1788202 | -94.5402613 | 0.3614411 | 0.0000000 | 94.5402613 | ||||||
cm-1 | 8068.9 | 8861.9 | -793.0 | ||||||||
eV | -2562.736 | 1.000 | -2561.736 | -2572.571 | 1.099 | -2571.473 | 9.835 | -0.098 | 9.737 | 0.000 | 2572.571 |