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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 | -5142.0539216 | -5142.4579400 | 0.4040184 | 0.0000000 | 5142.4579400 | ||||||
cm-1 | 148.9 | 141.2 | 7.6 | ||||||||
eV | -139922.403 | 0.018 | -139922.385 | -139933.397 | 0.018 | -139933.379 | 10.994 | 0.001 | 10.995 | 0.000 | 139933.397 |