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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 | -957.7434775 | -958.0451247 | 0.3016472 | 0.0000000 | 958.0451247 | ||||||
cm-1 | 3714.1 | 3374.4 | 339.7 | ||||||||
eV | -26061.525 | 0.460 | -26061.065 | -26069.734 | 0.418 | -26069.315 | 8.208 | 0.042 | 8.250 | 0.000 | 26069.734 |