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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 | -241.4887860 | -241.7301253 | 0.2413393 | 0.0000000 | 241.7301253 | ||||||
cm-1 | 2473.5 | 2075.4 | 398.2 | ||||||||
eV | -6571.244 | 0.307 | -6570.937 | -6577.811 | 0.257 | -6577.554 | 6.567 | 0.049 | 6.617 | 0.000 | 6577.811 |