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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 | -25.9580831 | -26.4063160 | 0.4482329 | 0.0000000 | 26.4063160 | ||||||
cm-1 | 4334.3 | 5550.5 | -1216.2 | ||||||||
eV | -706.355 | 0.537 | -705.818 | -718.552 | 0.688 | -717.864 | 12.197 | -0.151 | 12.046 | 0.000 | 718.552 |