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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 | -5145.4875812 | -5145.8757962 | 0.3882150 | 0.0000000 | 5145.8757962 | ||||||
cm-1 | 190.4 | 168.3 | 22.1 | ||||||||
eV | -140015.838 | 0.024 | -140015.814 | -140026.402 | 0.021 | -140026.381 | 10.564 | 0.003 | 10.567 | 0.000 | 140026.402 |