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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 | -323.9979286 | -324.5292399 | 0.5313113 | 0.0000000 | 324.5292399 | ||||||
cm-1 | 2030.5 | 2602.8 | -572.2 | ||||||||
eV | -8816.432 | 0.252 | -8816.180 | -8830.890 | 0.323 | -8830.567 | 14.458 | -0.071 | 14.387 | 0.000 | 8830.890 |