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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 | -130.1057276 | -130.4768455 | 0.3711179 | 0.0000000 | 130.4768455 | ||||||
cm-1 | 2922.2 | 2980.9 | -58.7 | ||||||||
eV | -3540.357 | 0.362 | -3539.995 | -3550.456 | 0.370 | -3550.086 | 10.099 | -0.007 | 10.091 | 0.000 | 3550.456 |