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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 | -958.2208242 | -958.5341498 | 0.3133257 | 0.0000000 | 958.5341498 | ||||||
cm-1 | 3818.2 | 3438.2 | 380.1 | ||||||||
eV | -26074.515 | 0.473 | -26074.041 | -26083.041 | 0.426 | -26082.614 | 8.526 | 0.047 | 8.573 | 0.000 | 26083.041 |