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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 | -5144.9890319 | -5145.3784756 | 0.3894437 | 0.0000000 | 5145.3784756 | ||||||
cm-1 | 177.9 | 162.4 | 15.5 | ||||||||
eV | -140002.272 | 0.022 | -140002.249 | -140012.869 | 0.020 | -140012.849 | 10.597 | 0.002 | 10.599 | 0.000 | 140012.869 |