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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 | -297.9439017 | -298.2310644 | 0.2871627 | 0.0000000 | 298.2310644 | ||||||
cm-1 | 425.1 | 386.3 | 38.8 | ||||||||
eV | -8107.466 | 0.053 | -8107.413 | -8115.280 | 0.048 | -8115.232 | 7.814 | 0.005 | 7.819 | 0.000 | 8115.280 |