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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 | -94.1679911 | -94.5229801 | 0.3549890 | 0.0000000 | 94.5229801 | ||||||
cm-1 | 7683.0 | 8441.1 | -758.1 | ||||||||
eV | -2562.441 | 0.953 | -2561.489 | -2572.101 | 1.047 | -2571.055 | 9.660 | -0.094 | 9.566 | 0.000 | 2572.101 |