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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 | -894.5444108 | -894.9596787 | 0.4152679 | 0.0000000 | 894.9596787 | ||||||
cm-1 | 2762.0 | 3874.9 | -1112.9 | ||||||||
eV | -24341.791 | 0.342 | -24341.449 | -24353.091 | 0.480 | -24352.611 | 11.300 | -0.138 | 11.162 | 0.000 | 24353.091 |