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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 | -237.6021343 | -237.9032126 | 0.3010783 | 0.0000000 | 237.9032126 | ||||||
cm-1 | 4508.6 | 4108.1 | 400.5 | ||||||||
eV | -6465.483 | 0.559 | -6464.924 | -6473.676 | 0.509 | -6473.166 | 8.193 | 0.050 | 8.242 | 0.000 | 6473.676 |