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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 | -391.1206491 | -391.4750484 | 0.3543993 | 0.0000000 | 391.4750484 | ||||||
cm-1 | 455.6 | 643.0 | -187.4 | ||||||||
eV | -10642.934 | 0.056 | -10642.878 | -10652.578 | 0.080 | -10652.498 | 9.644 | -0.023 | 9.620 | 0.000 | 10652.578 |