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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 | -958.3777905 | -958.6741494 | 0.2963589 | 0.0000000 | 958.6741494 | ||||||
cm-1 | 3690.9 | 3308.7 | 382.2 | ||||||||
eV | -26078.786 | 0.458 | -26078.328 | -26086.850 | 0.410 | -26086.440 | 8.064 | 0.047 | 8.112 | 0.000 | 26086.850 |