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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 | -341.6295242 | -341.9762561 | 0.3467319 | 0.0000000 | 341.9762561 | ||||||
cm-1 | 2902.1 | 2858.2 | 43.9 | ||||||||
eV | -9296.212 | 0.360 | -9295.852 | -9305.647 | 0.354 | -9305.293 | 9.435 | 0.005 | 9.440 | 0.000 | 9305.647 |