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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 | -588.5536142 | -588.8770902 | 0.3234760 | 0.0000000 | 588.8770902 | ||||||
cm-1 | 2097.1 | 1896.1 | 201.0 | ||||||||
eV | -16015.358 | 0.260 | -16015.098 | -16024.161 | 0.235 | -16023.925 | 8.802 | 0.025 | 8.827 | 0.000 | 16024.161 |