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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 | -129.8122825 | -130.1858377 | 0.3735552 | 0.0000000 | 130.1858377 | ||||||
cm-1 | 3796.4 | 3121.8 | 674.6 | ||||||||
eV | -3532.372 | 0.471 | -3531.901 | -3542.537 | 0.387 | -3542.150 | 10.165 | 0.084 | 10.249 | 0.000 | 3542.537 |