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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 | -56.1313241 | -56.4981469 | 0.3668228 | 0.0000000 | 56.4981469 | ||||||
cm-1 | 6940.7 | 7292.9 | -352.2 | ||||||||
eV | -1527.411 | 0.861 | -1526.550 | -1537.393 | 0.904 | -1536.489 | 9.982 | -0.044 | 9.938 | 0.000 | 1537.393 |