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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 | -958.4472029 | -958.7523748 | 0.3051719 | 0.0000000 | 958.7523748 | ||||||
cm-1 | 3708.1 | 3319.2 | 388.9 | ||||||||
eV | -26080.675 | 0.460 | -26080.215 | -26088.979 | 0.412 | -26088.567 | 8.304 | 0.048 | 8.352 | 0.000 | 26088.979 |