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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 | -46.5922596 | -46.7900203 | 0.1977607 | 0.0000000 | 46.7900203 | ||||||
cm-1 | 692.9 | 741.6 | -48.7 | ||||||||
eV | -1267.840 | 0.086 | -1267.754 | -1273.221 | 0.092 | -1273.129 | 5.381 | -0.006 | 5.375 | 0.000 | 1273.221 |