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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 | -243.2903621 | -243.6457413 | 0.3553792 | 0.0000000 | 243.6457413 | ||||||
cm-1 | 2572.9 | 3615.4 | -1042.5 | ||||||||
eV | -6620.267 | 0.319 | -6619.948 | -6629.938 | 0.448 | -6629.490 | 9.670 | -0.129 | 9.541 | 0.000 | 6629.938 |