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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 | -534.9703231 | -535.3718406 | 0.4015176 | 0.0000000 | 535.3718406 | ||||||
cm-1 | 521.6 | 413.2 | 108.4 | ||||||||
eV | -14557.283 | 0.065 | -14557.218 | -14568.209 | 0.051 | -14568.157 | 10.926 | 0.013 | 10.939 | 0.000 | 14568.209 |