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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 | -896.2667849 | -896.6207343 | 0.3539493 | 0.0000000 | 896.6207343 | ||||||
cm-1 | 3563.1 | 3011.2 | 552.0 | ||||||||
eV | -24388.660 | 0.442 | -24388.218 | -24398.291 | 0.373 | -24397.918 | 9.631 | 0.068 | 9.700 | 0.000 | 24398.291 |