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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 | -389.0073385 | -389.2861368 | 0.2787983 | 0.0000000 | 389.2861368 | ||||||
cm-1 | 470.1 | 402.1 | 68.0 | ||||||||
eV | -10585.428 | 0.058 | -10585.370 | -10593.015 | 0.050 | -10592.965 | 7.586 | 0.008 | 7.595 | 0.000 | 10593.015 |