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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 | -130.1203901 | -130.4909589 | 0.3705688 | 0.0000000 | 130.4909589 | ||||||
cm-1 | 3049.3 | 3129.3 | -80.0 | ||||||||
eV | -3540.756 | 0.378 | -3540.378 | -3550.840 | 0.388 | -3550.452 | 10.084 | -0.010 | 10.074 | 0.000 | 3550.840 |