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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 | -889.3886490 | -889.7868783 | 0.3982293 | -889.3272686 | 0.4596097 | ||||||
cm-1 | 3500.0 | 2967.8 | 532.1 | ||||||||
eV | -24201.496 | 0.434 | -24201.062 | -24212.332 | 0.368 | -24211.964 | 10.836 | 0.066 | 10.902 | -24199.826 | 12.507 |