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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 | -93.7523762 | -94.0979372 | 0.3455610 | 0.0000000 | 94.0979372 | ||||||
cm-1 | 7646.5 | 8390.3 | -743.9 | ||||||||
eV | -2551.132 | 0.948 | -2550.184 | -2560.535 | 1.040 | -2559.495 | 9.403 | -0.092 | 9.311 | 0.000 | 2560.535 |