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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 | -5142.2173568 | -5142.6224380 | 0.4050812 | 0.0000000 | 5142.6224380 | ||||||
cm-1 | 179.6 | 159.0 | 20.6 | ||||||||
eV | -139926.850 | 0.022 | -139926.828 | -139937.873 | 0.020 | -139937.853 | 11.023 | 0.003 | 11.025 | 0.000 | 139937.873 |