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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 | -340.3974391 | -340.7681342 | 0.3706951 | 0.0000000 | 340.7681342 | ||||||
cm-1 | 2671.2 | 2667.7 | 3.5 | ||||||||
eV | -9262.685 | 0.331 | -9262.354 | -9272.773 | 0.331 | -9272.442 | 10.087 | 0.000 | 10.088 | 0.000 | 9272.773 |