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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 | -243.2945135 | -243.6444722 | 0.3499587 | -243.2519290 | 0.3925432 | ||||||
cm-1 | 2885.5 | 3827.6 | -942.1 | ||||||||
eV | -6620.380 | 0.358 | -6620.023 | -6629.903 | 0.475 | -6629.429 | 9.523 | -0.117 | 9.406 | -6619.222 | 10.682 |