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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 | -26.1803458 | -26.6230712 | 0.4427254 | 0.0000000 | 26.6230712 | ||||||
cm-1 | 4508.1 | 5558.0 | -1049.9 | ||||||||
eV | -712.403 | 0.559 | -711.845 | -724.451 | 0.689 | -723.762 | 12.047 | -0.130 | 11.917 | 0.000 | 724.451 |