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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 | -75.7339628 | -76.1600165 | 0.4260536 | 0.0000000 | 76.1600165 | ||||||
cm-1 | 3123.5 | 3226.5 | -103.0 | ||||||||
eV | -2060.826 | 0.387 | -2060.439 | -2072.419 | 0.400 | -2072.019 | 11.594 | -0.013 | 11.581 | 0.000 | 2072.419 |