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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 | -130.1093982 | -130.4778274 | 0.3684291 | 0.0000000 | 130.4778274 | ||||||
cm-1 | 2917.9 | 2986.1 | -68.2 | ||||||||
eV | -3540.457 | 0.362 | -3540.095 | -3550.482 | 0.370 | -3550.112 | 10.025 | -0.008 | 10.017 | 0.000 | 3550.482 |