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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 | -342.1478101 | -342.5112519 | 0.3634418 | 0.0000000 | 342.5112519 | ||||||
cm-1 | 2842.9 | 2832.3 | 10.6 | ||||||||
eV | -9310.315 | 0.352 | -9309.963 | -9320.205 | 0.351 | -9319.854 | 9.890 | 0.001 | 9.891 | 0.000 | 9320.205 |