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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 | -341.6308875 | -341.9774309 | 0.3465435 | 0.0000000 | 341.9774309 | ||||||
cm-1 | 2900.8 | 2853.5 | 47.3 | ||||||||
eV | -9296.249 | 0.360 | -9295.890 | -9305.679 | 0.354 | -9305.325 | 9.430 | 0.006 | 9.436 | 0.000 | 9305.679 |