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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 | -5139.1905608 | -5139.5722532 | 0.3816924 | 0.0000000 | 5139.5722532 | ||||||
cm-1 | 123.3 | 133.7 | -10.4 | ||||||||
eV | -139844.487 | 0.015 | -139844.472 | -139854.873 | 0.017 | -139854.857 | 10.386 | -0.001 | 10.385 | 0.000 | 139854.873 |