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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 | -5147.2509115 | -5147.6368292 | 0.3859178 | 0.0000000 | 5147.6368292 | ||||||
cm-1 | 194.2 | 169.8 | 24.3 | ||||||||
eV | -140063.820 | 0.024 | -140063.796 | -140074.322 | 0.021 | -140074.301 | 10.501 | 0.003 | 10.504 | 0.000 | 140074.322 |