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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 | -5147.1101570 | -5147.4954135 | 0.3852565 | 0.0000000 | 5147.4954135 | ||||||
cm-1 | 167.9 | 151.3 | 16.6 | ||||||||
eV | -140059.990 | 0.021 | -140059.969 | -140070.474 | 0.019 | -140070.455 | 10.483 | 0.002 | 10.485 | 0.000 | 140070.474 |