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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 | -11.0704972 | -11.4598404 | 0.3893432 | 0.0000000 | 11.4598404 | ||||||
cm-1 | 3183.9 | 3464.0 | -280.1 | ||||||||
eV | -301.244 | 0.395 | -300.849 | -311.838 | 0.429 | -311.409 | 10.595 | -0.035 | 10.560 | 0.000 | 311.838 |