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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 | -240.4762577 | -240.7599009 | 0.2836432 | 0.0000000 | 240.7599009 | ||||||
cm-1 | 3377.9 | 4705.5 | -1327.6 | ||||||||
eV | -6543.692 | 0.419 | -6543.273 | -6551.410 | 0.583 | -6550.827 | 7.718 | -0.165 | 7.554 | 0.000 | 6551.410 |