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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 | -243.2822320 | -243.6339266 | 0.3516946 | 0.0000000 | 243.6339266 | ||||||
cm-1 | 2854.3 | 3878.3 | -1024.1 | ||||||||
eV | -6620.046 | 0.354 | -6619.692 | -6629.616 | 0.481 | -6629.135 | 9.570 | -0.127 | 9.443 | 0.000 | 6629.616 |