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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 | -299.0010515 | -299.2799771 | 0.2789256 | 0.0000000 | 299.2799771 | ||||||
cm-1 | 396.6 | 353.8 | 42.8 | ||||||||
eV | -8136.232 | 0.049 | -8136.183 | -8143.822 | 0.044 | -8143.778 | 7.590 | 0.005 | 7.595 | 0.000 | 8143.822 |