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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 | -1193.7259404 | -1194.0766896 | 0.3507493 | 0.0000000 | 1194.0766896 | ||||||
cm-1 | 623.0 | 699.3 | -76.2 | ||||||||
eV | -32482.935 | 0.077 | -32482.858 | -32492.479 | 0.087 | -32492.392 | 9.544 | -0.009 | 9.535 | 0.000 | 32492.479 |