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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 | -5144.5888717 | -5144.9710183 | 0.3821466 | 0.0000000 | 5144.9710183 | ||||||
cm-1 | 176.5 | 153.5 | 22.9 | ||||||||
eV | -139991.383 | 0.022 | -139991.361 | -140001.781 | 0.019 | -140001.762 | 10.399 | 0.003 | 10.402 | 0.000 | 140001.781 |